6-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]-1,3-benzothiazole-2-carboxamide

C37H36N4O3S — CID 24881114

IUPAC6-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]-1,3-benzothiazole-2-carboxamide
SMILESCC(C)(C)c1ccc(-c2ccccc2C(=O)Nc2ccc3nc(C(=O)N[C@H](C(=O)N4CCCC4)c4ccccc4)sc3c2)cc1
InChIInChI=1S/C37H36N4O3S/c1-37(2,3)26-17-15-24(16-18-26)28-13-7-8-14-29(28)33(42)38-27-19-20-30-31(23-27)45-35(39-30)34(43)40-32(25-11-5-4-6-12-25)36(44)41-21-9-10-22-41/h4-8,11-20,23,32H,9-10,21-22H2,1-3H3,(H,38,42)(H,40,43)/t32-/m0/s1
InChIKeyYEFGZPPFTIYXKN-YTTGMZPUSA-N
MW616.79 g/mol
LogP7.61
Rot. Bonds7

About 6-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]-1,3-benzothiazole-2-carboxamide

6-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]-1,3-benzothiazole-2-carboxamide (PubChem CID 24881114) has the molecular formula C37H36N4O3S and a molecular weight of 616.79 g/mol. Its IUPAC name is 6-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound Name6-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]-1,3-benzothiazole-2-carboxamide
PubChem CID24881114
Molecular FormulaC37H36N4O3S
Molecular Weight616.79 g/mol
Exact Mass616.25
IUPAC Name6-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]-1,3-benzothiazole-2-carboxamide
SMILESCC(C)(C)c1ccc(-c2ccccc2C(=O)Nc2ccc3nc(C(=O)N[C@H](C(=O)N4CCCC4)c4ccccc4)sc3c2)cc1
InChIInChI=1S/C37H36N4O3S/c1-37(2,3)26-17-15-24(16-18-26)28-13-7-8-14-29(28)33(42)38-27-19-20-30-31(23-27)45-35(39-30)34(43)40-32(25-11-5-4-6-12-25)36(44)41-21-9-10-22-41/h4-8,11-20,23,32H,9-10,21-22H2,1-3H3,(H,38,42)(H,40,43)/t32-/m0/s1
InChIKeyYEFGZPPFTIYXKN-YTTGMZPUSA-N
XLogP7.61
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.79
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]-1,3-benzothiazole-2-carboxamide?
The IUPAC name of 6-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]-1,3-benzothiazole-2-carboxamide (CID 24881114) is 6-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for 6-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for 6-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]-1,3-benzothiazole-2-carboxamide is CC(C)(C)c1ccc(-c2ccccc2C(=O)Nc2ccc3nc(C(=O)N[C@H](C(=O)N4CCCC4)c4ccccc4)sc3c2)cc1.
What is the InChIKey of 6-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]-1,3-benzothiazole-2-carboxamide?
The InChIKey is YEFGZPPFTIYXKN-YTTGMZPUSA-N. The full InChI is InChI=1S/C37H36N4O3S/c1-37(2,3)26-17-15-24(16-18-26)28-13-7-8-14-29(28)33(42)38-27-19-20-30-31(23-27)45-35(39-30)34(43)40-32(25-11-5-4-6-12-25)36(44)41-21-9-10-22-41/h4-8,11-20,23,32H,9-10,21-22H2,1-3H3,(H,38,42)(H,40,43)/t32-/m0/s1.
What are the key properties of 6-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]-1,3-benzothiazole-2-carboxamide?
6-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 616.79 g/mol, XLogP of 7.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 24881114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).