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    Technical details about DSSTox_CID_3673, learn more about the structure, uses, toxicity, action, side effects and more

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    DSSTox_CID_3673

    APIs // Active Pharmaceutical Ingredients

    INTERMEDIATES

    PharmaCompass

    Phyton is a World Leader in Plant Cell Fermentation Technology and Commercial Manufacturing.

    Athena Pharmaceutiques is a Partner of Choice for Drug Delivery & Life Cycle Management.

    2D Structure
    Also known as: 57648-21-2, Tolopelon, Dd-3480, 1-(1-(3-(p-fluorobenzoyl)propyl)-4-piperidyl)-2-benzimidazolinethione, 626dq7n19l, Timiperone (jan)
    Molecular Formula
    C22H24FN3OS
    Molecular Weight
    397.5  g/mol
    InChI Key
    YDLQKLWVKKFPII-UHFFFAOYSA-N
    FDA UNII
    626DQ7N19L
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-(4-fluorophenyl)-4-[4-(2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-1-yl]butan-1-one
    2.1.2 InChI
    InChI=1S/C22H24FN3OS/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-10,18H,3,6,11-15H2,(H,24,28)
    2.1.3 InChI Key
    YDLQKLWVKKFPII-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1CN(CCC1N2C3=CC=CC=C3NC2=S)CCCC(=O)C4=CC=C(C=C4)F
    2.2 Other Identifiers
    2.2.1 UNII
    626DQ7N19L
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 4'-fluoro-4-(4-(2-thioxo-1-benzimidazolinyl)piperidino)butyrophenone

    2. Dd 3480

    2.3.2 Depositor-Supplied Synonyms

    1. 57648-21-2

    2. Tolopelon

    3. Dd-3480

    4. 1-(1-(3-(p-fluorobenzoyl)propyl)-4-piperidyl)-2-benzimidazolinethione

    5. 626dq7n19l

    6. Timiperone (jan)

    7. Timiperone [jan]

    8. 4-fluoro-4-(4-(2-thioxo-1-benzimidazolinyl)piperidino)butyrophenone

    9. 1-butanone, 4-(4-(2,3-dihydro-2-thioxo-1h-benzimidazol-1-yl)-1-piperidinyl)-1-(4-fluorophenyl)-

    10. Timiperona

    11. Timiperonum

    12. Timiperone [inn:jan]

    13. Timiperonum [inn-latin]

    14. Timiperona [inn-spanish]

    15. 1-butanone, 4-[4-(2,3-dihydro-2-thioxo-1h-benzimidazol-1-yl)-1-piperidinyl]-1-(4-fluorophenyl)-

    16. Ncgc00182555-01

    17. Einecs 260-880-9

    18. Dd 3480

    19. Unii-626dq7n19l

    20. Tolopelon (tn)

    21. Timiperone [mi]

    22. Timiperone [inn]

    23. 4'-fluoro-4-(4-(2-thioxo-1-benzimidazolinyl)piperidino)butyrophenone

    24. Butyrophenone, 4'-fluoro-4-(4-(2-thioxobenzimidazol-1-yl)piperidino)-

    25. Dsstox_cid_3673

    26. 2-benzimidazolinethione, 1-(1-(3-(p-fluorobenzoyl)propyl)-4-piperidyl)-

    27. Timiperone [mart.]

    28. 1-(4-fluorophenyl)-4-[4-(2-sulfanylidene-3h-benzimidazol-1-yl)piperidin-1-yl]butan-1-one

    29. Dsstox_rid_77139

    30. Timiperone [who-dd]

    31. Dsstox_gsid_23673

    32. Schembl145839

    33. Chembl2107117

    34. Dtxsid9023673

    35. Schembl11797177

    36. Chebi:135631

    37. Zinc3873392

    38. Tox21_113628

    39. Akos025396887

    40. Ncgc00387301-01

    41. 4-(4-(2,3-dihydro-2-thioxo-1h-benzimidazol-1-yl)-1-piperidinyl)-1-(4-fluorophenyl)-1-butanone

    42. Cas-57648-21-2

    43. Ft-0675238

    44. D02035

    45. 648t212

    46. Q7806745

    47. 1-[1-(3-(4-fluorobenzoyl)propyl)-4-piperidyl]-2-mercaptobenzimidazole

    48. 1-(4-fluorophenyl)-4-[4-(2-thioxo-2,3-dihydro-1h-benzimidazol-1-yl)piperidin-1-yl]butan-1-one

    2.4 Create Date
    2005-03-25
    3 Chemical and Physical Properties
    Molecular Weight 397.5 g/mol
    Molecular Formula C22H24FN3OS
    XLogP34.3
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count6
    Exact Mass397.16241173 g/mol
    Monoisotopic Mass397.16241173 g/mol
    Topological Polar Surface Area67.7 Ų
    Heavy Atom Count28
    Formal Charge0
    Complexity558
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Antiemetics

    Drugs used to prevent NAUSEA or VOMITING. (See all compounds classified as Antiemetics.)

    Antipsychotic Agents

    Agents that control agitated psychotic behavior, alleviate acute psychotic states, reduce psychotic symptoms, and exert a quieting effect. They are used in SCHIZOPHRENIA; senile dementia; transient psychosis following surgery; or MYOCARDIAL INFARCTION; etc. These drugs are often referred to as neuroleptics alluding to the tendency to produce neurological side effects, but not all antipsychotics are likely to produce such effects. Many of these drugs may also be effective against nausea, emesis, and pruritus. (See all compounds classified as Antipsychotic Agents.)

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