2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-benzyl-N-[4-[3-(dimethylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide

C40H38F3N7O6S4 — CID 73296077

IUPAC2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-benzyl-N-[4-[3-(dimethylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide
SMILESCN(C)CCCNc1ccc(S(=O)(=O)NC(=O)c2nc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)sc2Cc2ccccc2)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C40H38F3N7O6S4/c1-49(2)20-9-19-44-31-17-16-27(23-34(31)59(53,54)40(41,42)43)60(55,56)48-37(52)35-33(22-25-10-4-3-5-11-25)58-39(46-35)50-21-18-26-12-8-13-28(29(26)24-50)36(51)47-38-45-30-14-6-7-15-32(30)57-38/h3-8,10-17,23,44H,9,18-22,24H2,1-2H3,(H,48,52)(H,45,47,51)
InChIKeyIHORWVCRIBVRDP-UHFFFAOYSA-N
MW898.05 g/mol
LogP6.93
Rot. Bonds14

About 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-benzyl-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]-5-benzyl-N-[4-[3-(dimethylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide (PubChem CID 73296077) has the molecular formula C40H38F3N7O6S4 and a molecular weight of 898.05 g/mol. Its IUPAC name is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-benzyl-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]-5-benzyl-N-[4-[3-(dimethylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide
PubChem CID73296077
Molecular FormulaC40H38F3N7O6S4
Molecular Weight898.05 g/mol
Exact Mass897.17
IUPAC Name2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-benzyl-N-[4-[3-(dimethylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide
SMILESCN(C)CCCNc1ccc(S(=O)(=O)NC(=O)c2nc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)sc2Cc2ccccc2)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C40H38F3N7O6S4/c1-49(2)20-9-19-44-31-17-16-27(23-34(31)59(53,54)40(41,42)43)60(55,56)48-37(52)35-33(22-25-10-4-3-5-11-25)58-39(46-35)50-21-18-26-12-8-13-28(29(26)24-50)36(51)47-38-45-30-14-6-7-15-32(30)57-38/h3-8,10-17,23,44H,9,18-22,24H2,1-2H3,(H,48,52)(H,45,47,51)
InChIKeyIHORWVCRIBVRDP-UHFFFAOYSA-N
XLogP6.93
TPSA170.77 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500898.05
LogP ≤ 56.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-benzyl-N-[4-[3-(dimethylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide with MolForge

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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]-5-benzyl-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]-5-benzyl-N-[4-[3-(dimethylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide (CID 73296077) is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-benzyl-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]-5-benzyl-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]-5-benzyl-N-[4-[3-(dimethylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide is CN(C)CCCNc1ccc(S(=O)(=O)NC(=O)c2nc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)sc2Cc2ccccc2)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]-5-benzyl-N-[4-[3-(dimethylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide?
The InChIKey is IHORWVCRIBVRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38F3N7O6S4/c1-49(2)20-9-19-44-31-17-16-27(23-34(31)59(53,54)40(41,42)43)60(55,56)48-37(52)35-33(22-25-10-4-3-5-11-25)58-39(46-35)50-21-18-26-12-8-13-28(29(26)24-50)36(51)47-38-45-30-14-6-7-15-32(30)57-38/h3-8,10-17,23,44H,9,18-22,24H2,1-2H3,(H,48,52)(H,45,47,51).
What are the key properties of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-benzyl-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]-5-benzyl-N-[4-[3-(dimethylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide has a molecular weight of 898.05 g/mol, XLogP of 6.93, 14 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]-5-benzyl-N-[4-[3-(dimethylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 73296077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).