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CAS 111974-74-4
PharmaCompass
CAS 111974-74-4
Also known as: 111974-74-4, 11-(1-piperazinyl)-dibenzo[b,f][1,4]thiazepine dihydrochloride, 11-piperazinodibenzo[b,f][1,4]thiazepine dihydrochloride, 11-piperazynil-dibenzo[b,f][1,4]thiazepine 2hcl, Unii-7vj4tc63il, 11-(piperazin-1-yl)dibenzo[b,f][1,4]thiazepine dihydrochloride
Molecular Formula
C17H19Cl2N3S
Molecular Weight
368.32  g/mol
InChI Key
PZQCQHZDUIIKFU-UHFFFAOYSA-N
FDA UNII
7VJ4TC63IL

1 2D Structure

CAS 111974-74-4

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
6-piperazin-1-ylbenzo[b][1,4]benzothiazepine;dihydrochloride
2.1.2 InChI
InChI=1S/C17H17N3S.2ClH/c1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15;;/h1-8,18H,9-12H2;2*1H
2.1.3 InChI Key
PZQCQHZDUIIKFU-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1CN(CCN1)C2=NC3=CC=CC=C3SC4=CC=CC=C42.Cl.Cl
2.2 Other Identifiers
2.2.1 UNII
7VJ4TC63IL
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 111974-74-4

2. 11-(1-piperazinyl)-dibenzo[b,f][1,4]thiazepine Dihydrochloride

3. 11-piperazinodibenzo[b,f][1,4]thiazepine Dihydrochloride

4. 11-piperazynil-dibenzo[b,f][1,4]thiazepine 2hcl

5. Unii-7vj4tc63il

6. 11-(piperazin-1-yl)dibenzo[b,f][1,4]thiazepine Dihydrochloride

7. 7vj4tc63il

8. 11-piperazin-1-yl-dibenzo[b,f][1,4]thiazepine 2hcl

9. Ak-26935

10. N-des[2-(2-hydroxyethoxy)ethyl] Quetiapine Dihydrochloride

11. Q-200098

12. 11-piperazin-1-yl-dibenzo[b,f][1,4]thiazepine Dihydrochloride

13. Dibenzo[b,f][1,4]thiazepine, 11-(1-piperazinyl)-, Dihydrochloride

14. 11-(1-piperazinyl)-dibenzo(b,f)(1,4)thiazepine Dihydrochloride

15. Acmc-209tvy

16. Ec 700-276-9

17. Schembl8507

18. C17h19cl2n3s

19. Ksc497c0t

20. Ctk3j7109

21. Dtxsid60600505

22. Molport-003-986-237

23. Pzqcqhzduiikfu-uhfffaoysa-n

24. 11-piperazin-1-yldibenzo(b,f)(1,4)thiazepine Dihydrochloride

25. Ks-00000io3

26. Anw-43004

27. Cp-206

28. Mfcd08703302

29. Akos015895322

30. Ac-1919

31. Ks-5300

32. 10-(piperazin-1-yl)-2-thia-9- Azatricyclo(9.4.0.0^(3,8))pentadeca- 1(15),3,5,7,9,11,13-heptaene Dihydrochloride

33. Bc215226

34. I862

35. Kb-10985

36. Pl001946

37. Sc-15225

38. Ab0013912

39. Db-005659

40. Rt-003529

41. Tl8000349

42. Am20020202

43. Ft-0082386

44. Ft-0600381

45. St24032238

46. St51052835

47. M-1105

48. 974p744

49. C-36464

50. 11-piperazinodibenzo[b,f][1,4]thiazepine Dihydroch

51. I06-0737

52. 11-piperazinodibenzo[b,f][1,4]thiazepinedihydrochloride

53. 11-piperazinyldibenzo[b,f][1,4]thiazepine Dihydrochloride

54. 11-piperazynil-dibenzo[b,f][1,4]thiazepine Dihydrochloride

55. 11-(1-piperazinyl)-dibenzo[b,f][1,4]thiazepinedihydrochloride

56. 11-(1-piperazinyl)dibenzo[b,f][1,4]thiazepine Dihydrochloride

57. 11-(piperazinyl)-dibenzo[b,f][1,4]thiazepinedihydrochloride

58. 11-piperazynil-dibenzo [b,f][1,4]thiazepine Dihydrochloride

59. 6-piperazin-1-ylbenzo[b][1,4]benzothiazepine;dihydrochloride

60. 11-(piperazin-1-yl)dibenzo[b,f][1,4]thiazepine--hydrogen Chloride (1/2)

61. Dibenzo[b,f][1,4]thiazepine,11-(1-piperazinyl)-, Hydrochloride (1:2)

62. 10-(piperazin-1-yl)-2-thia-9-azatricyclo[9.4.0.0(3),?]pentadeca-1(15),3,5,7,9,11,13-heptaene Dihydrochloride

2.4 Create Date
2007-12-05
3 Chemical and Physical Properties
Molecular Weight 368.32 g/mol
Molecular Formula C17H19Cl2N3S
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass367.068 g/mol
Monoisotopic Mass367.068 g/mol
Topological Polar Surface Area52.9 A^2
Heavy Atom Count23
Formal Charge0
Complexity392
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count3
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