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MolPort-001-964-500

MolPort-001-964-500

Synopsis, Chemistry

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Also known as: 60607-34-3, Tinset, Celtect, Cobiona, Dasten, Kw-4354

Molecular Formula

C₂₇H₃₀N₄O

Molecular Weight

426.6 g/mol

InChI Key

BAINIUMDFURPJM-UHFFFAOYSA-N

FDA UNII

J31IL9Z2EE

Oxatomide has been used in trials studying the treatment of Muscular Dystrophy, Duchenne.

1 2D Structure

MolPort-001-964-500

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1H-benzimidazol-2-one

2.1.2 InChI

InChI=1S/C27H30N4O/c32-27-28-24-14-7-8-15-25(24)31(27)17-9-16-29-18-20-30(21-19-29)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,26H,9,16-21H2,(H,28,32)

2.1.3 InChI Key

BAINIUMDFURPJM-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CN(CCN1CCCN2C3=CC=CC=C3NC2=O)C(C4=CC=CC=C4)C5=CC=CC=C5

2.2 Other Identifiers

2.2.1 UNII

J31IL9Z2EE

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Kw 4354

2. Kw-4354

3. Oxatimide

4. R 35443

5. R35443

6. Tinset

2.3.2 Depositor-Supplied Synonyms

1. 60607-34-3

2. Tinset

3. Celtect

4. Cobiona

5. Dasten

6. Kw-4354

7. 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1h-benzimidazol-2-one

8. 1-[3-[4-(diphenylmethyl)-1-piperazinyl]propyl]-1,3-dihydro-2h-benzimidazol-2-one

9. R-35443

10. R 35,443

11. 1-(3-(4-benzhydrylpiperazin-1-yl)propyl)-1h-benzo[d]imidazol-2(3h)-one

12. Oxatimide

13. Nsc-309710

14. 1-(3-(4-(diphenylmethyl)-1-piperazinyl)propyl)-2-benzimidazolinone

15. J31il9z2ee

16. 1-(3-(4-(diphenylmethyl)-1-piperazinyl)propyl)-1,3-dihydro-2h-benzimidazol-2-one

17. Mls000028549

18. Oxatomidum

19. Oxatomida

20. Ncgc00015774-03

21. Smr000058301

22. 1-[3-[4-(diphenylmethyl)-1-piperazinyl]propyl]-2-benzimidazolinone

23. Oxatomidum [inn-latin]

24. 2h-benzimidazol-2-one, 1-(3-(4-(diphenylmethyl)-1-piperazinyl)propyl)-1,3-dihydro-

25. Dsstox_cid_25181

26. Dsstox_rid_80729

27. Dsstox_gsid_45181

28. Oxatomida [inn-spanish]

29. Mcn-jr 35443

30. R 35443

31. Celtect (tn)

32. Cas-60607-34-3

33. Einecs 262-320-9

34. Cbmicro_024634

35. Unii-j31il9z2ee

36. Brn 4724760

37. Oxatomide (jan/usan/inn)

38. 1-{3-[4-(diphenylmethyl)-1-piperazinyl]propyl}-1,3-dihydro-2h-benzimidazol-2-one

39. Oxatomide [usan:inn:ban:jan]

40. Oxatomide, >=99%

41. Oxatomide [inn]

42. Oxatomide [jan]

43. Oxatomide [mi]

44. Oxatomide [usan]

45. Lopac-o-9387

46. Oxatomide [mart.]

47. O 9387

48. Cid_4615

49. Oxatomide [who-dd]

50. Lopac0_000924

51. Oprea1_338592

52. Regid_for_cid_4615

53. Schembl28824

54. Chembl13828

55. Dtxsid4045181

56. Bdbm76863

57. Chebi:31943

58. Hms2089n07

59. Hms2231h12

60. Hms3372k08

61. Tox21_110219

62. Ccg-11811

63. Nsc309710

64. Nsc771641

65. Zinc19632896

66. Akos000507212

67. Tox21_110219_1

68. Ab04841

69. Db12877

70. Ks-1375

71. Nsc 309710

72. Nsc-771641

73. 2h-benzimidazol-2-one, 1,3-dihydro-1-(3-(4-(diphenylmethyl)-1-piperazinyl)propyl)-

74. Ncgc00015774-01

75. Ncgc00015774-02

76. Ncgc00015774-04

77. Ncgc00015774-05

78. Ncgc00015774-06

79. Ncgc00094235-01

80. Ncgc00094235-02

81. Bim-0024581.p001

82. Db-053668

83. Hy-123205

84. Cs-0081837

85. Eu-0100924

86. Ft-0630723

87. D01773

88. Ab01227629-02

89. 607o343

90. A832804

91. Sr-01000076051

92. Q2071515

93. Sr-01000076051-1

94. W-105243

95. 3-[3-(4-benzhydrylpiperazino)propyl]-1h-benzimidazol-2-one

96. 3-[3-[4-(diphenylmethyl)-1-piperazinyl]propyl]-1h-benzimidazol-2-one

97. 3-[3-[4-(diphenylmethyl)piperazin-1-yl]propyl]-1h-benzimidazol-2-one

98. 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1,3-dihydro-2h-benzimidazol-2-one

99. 1-{3-[4-(diphenylmethyl)-1-piperazinyl}-propyl}-1,3-dihydro-2h-benzimidazol-2-one

100. 1{-[4-(diphenylmethyl)-1-piperzinyl]propyl}-1,3-dihydro-2h-benzimidazol-2-one

2.4 Create Date

2005-03-25

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₃₀N₄O
Molecular Weight	426.6 g/mol
XLogP3	4.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Exact Mass	426.24196159 g/mol
Monoisotopic Mass	426.24196159 g/mol
Topological Polar Surface Area	38.8 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	575
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Anti-Asthmatic Agents

Drugs that are used to treat asthma. (See all compounds classified as Anti-Asthmatic Agents.)

Histamine H1 Antagonists

Drugs that selectively bind to but do not activate histamine H1 receptors, thereby blocking the actions of endogenous histamine. Included here are the classical antihistaminics that antagonize or prevent the action of histamine mainly in immediate hypersensitivity. They act in the bronchi, capillaries, and some other smooth muscles, and are used to prevent or allay motion sickness, seasonal rhinitis, and allergic dermatitis and to induce somnolence. The effects of blocking central nervous system H1 receptors are not as well understood. (See all compounds classified as Histamine H1 Antagonists.)

Anti-Allergic Agents

Agents that are used to treat allergic reactions. Most of these drugs act by preventing the release of inflammatory mediators or inhibiting the actions of released mediators on their target cells. (From AMA Drug Evaluations Annual, 1994, p475) (See all compounds classified as Anti-Allergic Agents.)

4.2 ATC Code

R - Respiratory system

R06 - Antihistamines for systemic use

R06A - Antihistamines for systemic use

R06AE - Piperazine derivatives

R06AE06 - Oxatomide