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

C38H33F3N6O7S5 — CID 73296385

IUPAC2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[[(2R)-4-hydroxy-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide
SMILESO=C(NS(=O)(=O)c1ccc(N[C@H](CCO)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1csc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)n1
InChIInChI=1S/C38H33F3N6O7S5/c39-38(40,41)58(51,52)33-19-26(13-14-30(33)42-24(16-18-48)21-55-25-8-2-1-3-9-25)59(53,54)46-35(50)31-22-56-37(44-31)47-17-15-23-7-6-10-27(28(23)20-47)34(49)45-36-43-29-11-4-5-12-32(29)57-36/h1-14,19,22,24,42,48H,15-18,20-21H2,(H,46,50)(H,43,45,49)/t24-/m1/s1
InChIKeyZDNGWCADGNKGNI-XMMPIXPASA-N
MW903.05 g/mol
LogP6.94
Rot. Bonds14

About 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[[(2R)-4-hydroxy-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-hydroxy-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide (PubChem CID 73296385) has the molecular formula C38H33F3N6O7S5 and a molecular weight of 903.05 g/mol. Its IUPAC name is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[[(2R)-4-hydroxy-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-hydroxy-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide
PubChem CID73296385
Molecular FormulaC38H33F3N6O7S5
Molecular Weight903.05 g/mol
Exact Mass902.10
IUPAC Name2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[[(2R)-4-hydroxy-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide
SMILESO=C(NS(=O)(=O)c1ccc(N[C@H](CCO)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1csc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)n1
InChIInChI=1S/C38H33F3N6O7S5/c39-38(40,41)58(51,52)33-19-26(13-14-30(33)42-24(16-18-48)21-55-25-8-2-1-3-9-25)59(53,54)46-35(50)31-22-56-37(44-31)47-17-15-23-7-6-10-27(28(23)20-47)34(49)45-36-43-29-11-4-5-12-32(29)57-36/h1-14,19,22,24,42,48H,15-18,20-21H2,(H,46,50)(H,43,45,49)/t24-/m1/s1
InChIKeyZDNGWCADGNKGNI-XMMPIXPASA-N
XLogP6.94
TPSA187.76 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.05
LogP ≤ 56.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[[(2R)-4-hydroxy-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-hydroxy-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-hydroxy-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide (CID 73296385) is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[[(2R)-4-hydroxy-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-hydroxy-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-hydroxy-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide is O=C(NS(=O)(=O)c1ccc(N[C@H](CCO)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-hydroxy-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide?
The InChIKey is ZDNGWCADGNKGNI-XMMPIXPASA-N. The full InChI is InChI=1S/C38H33F3N6O7S5/c39-38(40,41)58(51,52)33-19-26(13-14-30(33)42-24(16-18-48)21-55-25-8-2-1-3-9-25)59(53,54)46-35(50)31-22-56-37(44-31)47-17-15-23-7-6-10-27(28(23)20-47)34(49)45-36-43-29-11-4-5-12-32(29)57-36/h1-14,19,22,24,42,48H,15-18,20-21H2,(H,46,50)(H,43,45,49)/t24-/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-hydroxy-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-hydroxy-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide has a molecular weight of 903.05 g/mol, XLogP of 6.94, 14 rotatable bonds, 4 hydrogen bond donors, and 14 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-hydroxy-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 73296385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).