N-(2-benzoylphenyl)-2-[(1S)-2-methyl-1-[(3,4,5-trimethoxybenzoyl)amino]propyl]-1,3-thiazole-4-carboxamide

C31H31N3O6S — CID 86765226

IUPACN-(2-benzoylphenyl)-2-[(1S)-2-methyl-1-[(3,4,5-trimethoxybenzoyl)amino]propyl]-1,3-thiazole-4-carboxamide
SMILESCOc1cc(C(=O)N[C@H](c2nc(C(=O)Nc3ccccc3C(=O)c3ccccc3)cs2)C(C)C)cc(OC)c1OC
InChIInChI=1S/C31H31N3O6S/c1-18(2)26(34-29(36)20-15-24(38-3)28(40-5)25(16-20)39-4)31-33-23(17-41-31)30(37)32-22-14-10-9-13-21(22)27(35)19-11-7-6-8-12-19/h6-18,26H,1-5H3,(H,32,37)(H,34,36)/t26-/m0/s1
InChIKeyVUSXKXGCZNKQFS-SANMLTNESA-N
MW573.67 g/mol
LogP5.78
Rot. Bonds11

About N-(2-benzoylphenyl)-2-[(1S)-2-methyl-1-[(3,4,5-trimethoxybenzoyl)amino]propyl]-1,3-thiazole-4-carboxamide

N-(2-benzoylphenyl)-2-[(1S)-2-methyl-1-[(3,4,5-trimethoxybenzoyl)amino]propyl]-1,3-thiazole-4-carboxamide (PubChem CID 86765226) has the molecular formula C31H31N3O6S and a molecular weight of 573.67 g/mol. Its IUPAC name is N-(2-benzoylphenyl)-2-[(1S)-2-methyl-1-[(3,4,5-trimethoxybenzoyl)amino]propyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-benzoylphenyl)-2-[(1S)-2-methyl-1-[(3,4,5-trimethoxybenzoyl)amino]propyl]-1,3-thiazole-4-carboxamide
PubChem CID86765226
Molecular FormulaC31H31N3O6S
Molecular Weight573.67 g/mol
Exact Mass573.19
IUPAC NameN-(2-benzoylphenyl)-2-[(1S)-2-methyl-1-[(3,4,5-trimethoxybenzoyl)amino]propyl]-1,3-thiazole-4-carboxamide
SMILESCOc1cc(C(=O)N[C@H](c2nc(C(=O)Nc3ccccc3C(=O)c3ccccc3)cs2)C(C)C)cc(OC)c1OC
InChIInChI=1S/C31H31N3O6S/c1-18(2)26(34-29(36)20-15-24(38-3)28(40-5)25(16-20)39-4)31-33-23(17-41-31)30(37)32-22-14-10-9-13-21(22)27(35)19-11-7-6-8-12-19/h6-18,26H,1-5H3,(H,32,37)(H,34,36)/t26-/m0/s1
InChIKeyVUSXKXGCZNKQFS-SANMLTNESA-N
XLogP5.78
TPSA115.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.67
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2-benzoylphenyl)-2-[(1S)-2-methyl-1-[(3,4,5-trimethoxybenzoyl)amino]propyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(2-benzoylphenyl)-2-[(1S)-2-methyl-1-[(3,4,5-trimethoxybenzoyl)amino]propyl]-1,3-thiazole-4-carboxamide (CID 86765226) is N-(2-benzoylphenyl)-2-[(1S)-2-methyl-1-[(3,4,5-trimethoxybenzoyl)amino]propyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(2-benzoylphenyl)-2-[(1S)-2-methyl-1-[(3,4,5-trimethoxybenzoyl)amino]propyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(2-benzoylphenyl)-2-[(1S)-2-methyl-1-[(3,4,5-trimethoxybenzoyl)amino]propyl]-1,3-thiazole-4-carboxamide is COc1cc(C(=O)N[C@H](c2nc(C(=O)Nc3ccccc3C(=O)c3ccccc3)cs2)C(C)C)cc(OC)c1OC.
What is the InChIKey of N-(2-benzoylphenyl)-2-[(1S)-2-methyl-1-[(3,4,5-trimethoxybenzoyl)amino]propyl]-1,3-thiazole-4-carboxamide?
The InChIKey is VUSXKXGCZNKQFS-SANMLTNESA-N. The full InChI is InChI=1S/C31H31N3O6S/c1-18(2)26(34-29(36)20-15-24(38-3)28(40-5)25(16-20)39-4)31-33-23(17-41-31)30(37)32-22-14-10-9-13-21(22)27(35)19-11-7-6-8-12-19/h6-18,26H,1-5H3,(H,32,37)(H,34,36)/t26-/m0/s1.
What are the key properties of N-(2-benzoylphenyl)-2-[(1S)-2-methyl-1-[(3,4,5-trimethoxybenzoyl)amino]propyl]-1,3-thiazole-4-carboxamide?
N-(2-benzoylphenyl)-2-[(1S)-2-methyl-1-[(3,4,5-trimethoxybenzoyl)amino]propyl]-1,3-thiazole-4-carboxamide has a molecular weight of 573.67 g/mol, XLogP of 5.78, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzoylphenyl)-2-[(1S)-2-methyl-1-[(3,4,5-trimethoxybenzoyl)amino]propyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 86765226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).