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

C41H40F3N7O6S4 — CID 73296245

IUPAC2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[3-(dimethylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide
SMILESCN(C)CCCNc1ccc(S(=O)(=O)NC(=O)c2nc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)sc2CCc2ccccc2)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C41H40F3N7O6S4/c1-50(2)22-9-21-45-32-18-17-28(24-35(32)60(54,55)41(42,43)44)61(56,57)49-38(53)36-34(19-16-26-10-4-3-5-11-26)59-40(47-36)51-23-20-27-12-8-13-29(30(27)25-51)37(52)48-39-46-31-14-6-7-15-33(31)58-39/h3-8,10-15,17-18,24,45H,9,16,19-23,25H2,1-2H3,(H,49,53)(H,46,48,52)
InChIKeyMHXHSNDCXSSBKU-UHFFFAOYSA-N
MW912.08 g/mol
LogP7.13
Rot. Bonds15

About 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[3-(dimethylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-5-(2-phenylethyl)-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-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide (PubChem CID 73296245) has the molecular formula C41H40F3N7O6S4 and a molecular weight of 912.08 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-5-(2-phenylethyl)-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-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide
PubChem CID73296245
Molecular FormulaC41H40F3N7O6S4
Molecular Weight912.08 g/mol
Exact Mass911.19
IUPAC Name2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[3-(dimethylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide
SMILESCN(C)CCCNc1ccc(S(=O)(=O)NC(=O)c2nc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)sc2CCc2ccccc2)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C41H40F3N7O6S4/c1-50(2)22-9-21-45-32-18-17-28(24-35(32)60(54,55)41(42,43)44)61(56,57)49-38(53)36-34(19-16-26-10-4-3-5-11-26)59-40(47-36)51-23-20-27-12-8-13-29(30(27)25-51)37(52)48-39-46-31-14-6-7-15-33(31)58-39/h3-8,10-15,17-18,24,45H,9,16,19-23,25H2,1-2H3,(H,49,53)(H,46,48,52)
InChIKeyMHXHSNDCXSSBKU-UHFFFAOYSA-N
XLogP7.13
TPSA170.77 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500912.08
LogP ≤ 57.13
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]-N-[4-[3-(dimethylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-5-(2-phenylethyl)-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]-N-[4-[3-(dimethylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-5-(2-phenylethyl)-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-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide (CID 73296245) is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[3-(dimethylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-5-(2-phenylethyl)-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-5-(2-phenylethyl)-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-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide is CN(C)CCCNc1ccc(S(=O)(=O)NC(=O)c2nc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)sc2CCc2ccccc2)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-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is MHXHSNDCXSSBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40F3N7O6S4/c1-50(2)22-9-21-45-32-18-17-28(24-35(32)60(54,55)41(42,43)44)61(56,57)49-38(53)36-34(19-16-26-10-4-3-5-11-26)59-40(47-36)51-23-20-27-12-8-13-29(30(27)25-51)37(52)48-39-46-31-14-6-7-15-33(31)58-39/h3-8,10-15,17-18,24,45H,9,16,19-23,25H2,1-2H3,(H,49,53)(H,46,48,52).
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-5-(2-phenylethyl)-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-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 912.08 g/mol, XLogP of 7.13, 15 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-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 73296245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).