2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[(1-phenylsulfanyl-4-piperazin-1-ylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide

C42H41F3N8O6S5 — CID 167521059

About 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[(1-phenylsulfanyl-4-piperazin-1-ylbutan-2-yl)amino]-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-[(1-phenylsulfanyl-4-piperazin-1-ylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide (PubChem CID 167521059) has the molecular formula C42H41F3N8O6S5 and a molecular weight of 971.17 g/mol. Its IUPAC name is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[(1-phenylsulfanyl-4-piperazin-1-ylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[(1-phenylsulfanyl-4-piperazin-1-ylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide
• PubChem CID: 167521059
• Molecular Formula: C42H41F3N8O6S5
• Molecular Weight: 971.17 g/mol
• Exact Mass: 970.17
• IUPAC Name: 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[(1-phenylsulfanyl-4-piperazin-1-ylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide
• SMILES: O=C(NS(=O)(=O)c1ccc(NC(CCN2CCNCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1csc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)n1
• InChI: InChI=1S/C42H41F3N8O6S5/c43-42(44,45)63(56,57)37-23-30(13-14-34(37)47-28(16-19-52-21-17-46-18-22-52)25-60-29-8-2-1-3-9-29)64(58,59)51-39(55)35-26-61-41(49-35)53-20-15-27-7-6-10-31(32(27)24-53)38(54)50-40-48-33-11-4-5-12-36(33)62-40/h1-14,23,26,28,46-47H,15-22,24-25H2,(H,51,55)(H,48,50,54)
• InChIKey: PQTNPXBTAJHIQR-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 182.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.17
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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-[(1-phenylsulfanyl-4-piperazin-1-ylbutan-2-yl)amino]-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-[(1-phenylsulfanyl-4-piperazin-1-ylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide (CID 167521059) is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[(1-phenylsulfanyl-4-piperazin-1-ylbutan-2-yl)amino]-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-[(1-phenylsulfanyl-4-piperazin-1-ylbutan-2-yl)amino]-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-[(1-phenylsulfanyl-4-piperazin-1-ylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide is O=C(NS(=O)(=O)c1ccc(NC(CCN2CCNCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1csc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)n1.

What is the InChIKey of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[(1-phenylsulfanyl-4-piperazin-1-ylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide?

The InChIKey is PQTNPXBTAJHIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41F3N8O6S5/c43-42(44,45)63(56,57)37-23-30(13-14-34(37)47-28(16-19-52-21-17-46-18-22-52)25-60-29-8-2-1-3-9-29)64(58,59)51-39(55)35-26-61-41(49-35)53-20-15-27-7-6-10-31(32(27)24-53)38(54)50-40-48-33-11-4-5-12-36(33)62-40/h1-14,23,26,28,46-47H,15-22,24-25H2,(H,51,55)(H,48,50,54).

What are the key properties of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[(1-phenylsulfanyl-4-piperazin-1-ylbutan-2-yl)amino]-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-[(1-phenylsulfanyl-4-piperazin-1-ylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide has a molecular weight of 971.17 g/mol, XLogP of 6.85, 15 rotatable bonds, 4 hydrogen bond donors, and 15 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-[(1-phenylsulfanyl-4-piperazin-1-ylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 167521059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).