2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[3-(dimethylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide

C33H32F3N7O6S4 — CID 73296076

IUPAC2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[3-(dimethylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide
SMILESCN(C)CCCNc1ccc(S(=O)(=O)NC(=O)c2csc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)n2)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C33H32F3N7O6S4/c1-42(2)15-6-14-37-25-12-11-21(17-28(25)52(46,47)33(34,35)36)53(48,49)41-30(45)26-19-50-32(39-26)43-16-13-20-7-5-8-22(23(20)18-43)29(44)40-31-38-24-9-3-4-10-27(24)51-31/h3-5,7-12,17,19,37H,6,13-16,18H2,1-2H3,(H,41,45)(H,38,40,44)
InChIKeyFAPQMEJNHQLEKU-UHFFFAOYSA-N
MW807.92 g/mol
LogP5.34
Rot. Bonds12

About 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[3-(dimethylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide

2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[3-(dimethylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide (PubChem CID 73296076) has the molecular formula C33H32F3N7O6S4 and a molecular weight of 807.92 g/mol. Its IUPAC name is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[3-(dimethylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[3-(dimethylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide
PubChem CID73296076
Molecular FormulaC33H32F3N7O6S4
Molecular Weight807.92 g/mol
Exact Mass807.12
IUPAC Name2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[3-(dimethylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide
SMILESCN(C)CCCNc1ccc(S(=O)(=O)NC(=O)c2csc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)n2)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C33H32F3N7O6S4/c1-42(2)15-6-14-37-25-12-11-21(17-28(25)52(46,47)33(34,35)36)53(48,49)41-30(45)26-19-50-32(39-26)43-16-13-20-7-5-8-22(23(20)18-43)29(44)40-31-38-24-9-3-4-10-27(24)51-31/h3-5,7-12,17,19,37H,6,13-16,18H2,1-2H3,(H,41,45)(H,38,40,44)
InChIKeyFAPQMEJNHQLEKU-UHFFFAOYSA-N
XLogP5.34
TPSA170.77 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.92
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[3-(dimethylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[3-(dimethylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide (CID 73296076) is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[3-(dimethylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[3-(dimethylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[3-(dimethylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide is CN(C)CCCNc1ccc(S(=O)(=O)NC(=O)c2csc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)n2)cc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[3-(dimethylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide?
The InChIKey is FAPQMEJNHQLEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N7O6S4/c1-42(2)15-6-14-37-25-12-11-21(17-28(25)52(46,47)33(34,35)36)53(48,49)41-30(45)26-19-50-32(39-26)43-16-13-20-7-5-8-22(23(20)18-43)29(44)40-31-38-24-9-3-4-10-27(24)51-31/h3-5,7-12,17,19,37H,6,13-16,18H2,1-2H3,(H,41,45)(H,38,40,44).
What are the key properties of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[3-(dimethylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide?
2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[3-(dimethylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide has a molecular weight of 807.92 g/mol, XLogP of 5.34, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[3-(dimethylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 73296076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).