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

C42H40F3N7O7S5 — CID 73295742

IUPAC2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide
SMILESO=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1csc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)n1
InChIInChI=1S/C42H40F3N7O7S5/c43-42(44,45)63(55,56)37-23-30(13-14-34(37)46-28(16-17-51-19-21-59-22-20-51)25-60-29-8-2-1-3-9-29)64(57,58)50-39(54)35-26-61-41(48-35)52-18-15-27-7-6-10-31(32(27)24-52)38(53)49-40-47-33-11-4-5-12-36(33)62-40/h1-14,23,26,28,46H,15-22,24-25H2,(H,50,54)(H,47,49,53)/t28-/m1/s1
InChIKeyGSXZYBFDAFXVFZ-MUUNZHRXSA-N
MW972.15 g/mol
LogP7.28
Rot. Bonds15

About 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-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-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide (PubChem CID 73295742) has the molecular formula C42H40F3N7O7S5 and a molecular weight of 972.15 g/mol. Its IUPAC name is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-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-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide
PubChem CID73295742
Molecular FormulaC42H40F3N7O7S5
Molecular Weight972.15 g/mol
Exact Mass971.15
IUPAC Name2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide
SMILESO=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1csc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)n1
InChIInChI=1S/C42H40F3N7O7S5/c43-42(44,45)63(55,56)37-23-30(13-14-34(37)46-28(16-17-51-19-21-59-22-20-51)25-60-29-8-2-1-3-9-29)64(57,58)50-39(54)35-26-61-41(48-35)52-18-15-27-7-6-10-31(32(27)24-52)38(53)49-40-47-33-11-4-5-12-36(33)62-40/h1-14,23,26,28,46H,15-22,24-25H2,(H,50,54)(H,47,49,53)/t28-/m1/s1
InChIKeyGSXZYBFDAFXVFZ-MUUNZHRXSA-N
XLogP7.28
TPSA180.00 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500972.15
LogP ≤ 57.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-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]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-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-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide (CID 73295742) is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-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-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-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-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide is O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)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-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide?
The InChIKey is GSXZYBFDAFXVFZ-MUUNZHRXSA-N. The full InChI is InChI=1S/C42H40F3N7O7S5/c43-42(44,45)63(55,56)37-23-30(13-14-34(37)46-28(16-17-51-19-21-59-22-20-51)25-60-29-8-2-1-3-9-29)64(57,58)50-39(54)35-26-61-41(48-35)52-18-15-27-7-6-10-31(32(27)24-52)38(53)49-40-47-33-11-4-5-12-36(33)62-40/h1-14,23,26,28,46H,15-22,24-25H2,(H,50,54)(H,47,49,53)/t28-/m1/s1.
What are the key properties of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-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-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide has a molecular weight of 972.15 g/mol, XLogP of 7.28, 15 rotatable bonds, 3 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-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 73295742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).