6-[[2-(4-tert-butyl-1,3-thiazol-2-yl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide

C38H34FN5O3S2 — CID 25142355

IUPAC6-[[2-(4-tert-butyl-1,3-thiazol-2-yl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide
SMILESCN(Cc1ccc(F)cc1)C(=O)[C@@H](NC(=O)c1nc2ccc(NC(=O)c3ccccc3-c3nc(C(C)(C)C)cs3)cc2s1)c1ccccc1
InChIInChI=1S/C38H34FN5O3S2/c1-38(2,3)31-22-48-35(42-31)28-13-9-8-12-27(28)33(45)40-26-18-19-29-30(20-26)49-36(41-29)34(46)43-32(24-10-6-5-7-11-24)37(47)44(4)21-23-14-16-25(39)17-15-23/h5-20,22,32H,21H2,1-4H3,(H,40,45)(H,43,46)/t32-/m0/s1
InChIKeyPJSRJEHAEIOLQT-YTTGMZPUSA-N
MW691.85 g/mol
LogP8.24
Rot. Bonds9

About 6-[[2-(4-tert-butyl-1,3-thiazol-2-yl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide

6-[[2-(4-tert-butyl-1,3-thiazol-2-yl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide (PubChem CID 25142355) has the molecular formula C38H34FN5O3S2 and a molecular weight of 691.85 g/mol. Its IUPAC name is 6-[[2-(4-tert-butyl-1,3-thiazol-2-yl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound Name6-[[2-(4-tert-butyl-1,3-thiazol-2-yl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide
PubChem CID25142355
Molecular FormulaC38H34FN5O3S2
Molecular Weight691.85 g/mol
Exact Mass691.21
IUPAC Name6-[[2-(4-tert-butyl-1,3-thiazol-2-yl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide
SMILESCN(Cc1ccc(F)cc1)C(=O)[C@@H](NC(=O)c1nc2ccc(NC(=O)c3ccccc3-c3nc(C(C)(C)C)cs3)cc2s1)c1ccccc1
InChIInChI=1S/C38H34FN5O3S2/c1-38(2,3)31-22-48-35(42-31)28-13-9-8-12-27(28)33(45)40-26-18-19-29-30(20-26)49-36(41-29)34(46)43-32(24-10-6-5-7-11-24)37(47)44(4)21-23-14-16-25(39)17-15-23/h5-20,22,32H,21H2,1-4H3,(H,40,45)(H,43,46)/t32-/m0/s1
InChIKeyPJSRJEHAEIOLQT-YTTGMZPUSA-N
XLogP8.24
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.85
LogP ≤ 58.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[[2-(4-tert-butyl-1,3-thiazol-2-yl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(4-tert-butyl-1,3-thiazol-2-yl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide?
The IUPAC name of 6-[[2-(4-tert-butyl-1,3-thiazol-2-yl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide (CID 25142355) is 6-[[2-(4-tert-butyl-1,3-thiazol-2-yl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for 6-[[2-(4-tert-butyl-1,3-thiazol-2-yl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for 6-[[2-(4-tert-butyl-1,3-thiazol-2-yl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide is CN(Cc1ccc(F)cc1)C(=O)[C@@H](NC(=O)c1nc2ccc(NC(=O)c3ccccc3-c3nc(C(C)(C)C)cs3)cc2s1)c1ccccc1.
What is the InChIKey of 6-[[2-(4-tert-butyl-1,3-thiazol-2-yl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide?
The InChIKey is PJSRJEHAEIOLQT-YTTGMZPUSA-N. The full InChI is InChI=1S/C38H34FN5O3S2/c1-38(2,3)31-22-48-35(42-31)28-13-9-8-12-27(28)33(45)40-26-18-19-29-30(20-26)49-36(41-29)34(46)43-32(24-10-6-5-7-11-24)37(47)44(4)21-23-14-16-25(39)17-15-23/h5-20,22,32H,21H2,1-4H3,(H,40,45)(H,43,46)/t32-/m0/s1.
What are the key properties of 6-[[2-(4-tert-butyl-1,3-thiazol-2-yl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide?
6-[[2-(4-tert-butyl-1,3-thiazol-2-yl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 691.85 g/mol, XLogP of 8.24, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(4-tert-butyl-1,3-thiazol-2-yl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 25142355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).