(2S)-N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide

C26H27N3O3S — CID 87395330

IUPAC(2S)-N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)C(=O)N1CCC[C@H]1C(=O)Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1
InChIInChI=1S/C26H27N3O3S/c1-26(2,3)24(32)29-16-10-15-19(29)23(31)28-25-27-20(17-11-6-4-7-12-17)22(33-25)21(30)18-13-8-5-9-14-18/h4-9,11-14,19H,10,15-16H2,1-3H3,(H,27,28,31)/t19-/m0/s1
InChIKeyTYHOOEBOZWZYEH-IBGZPJMESA-N
MW461.59 g/mol
LogP5.02
Rot. Bonds5

About (2S)-N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide

(2S)-N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide (PubChem CID 87395330) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is (2S)-N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide
PubChem CID87395330
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC Name(2S)-N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)C(=O)N1CCC[C@H]1C(=O)Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1
InChIInChI=1S/C26H27N3O3S/c1-26(2,3)24(32)29-16-10-15-19(29)23(31)28-25-27-20(17-11-6-4-7-12-17)22(33-25)21(30)18-13-8-5-9-14-18/h4-9,11-14,19H,10,15-16H2,1-3H3,(H,27,28,31)/t19-/m0/s1
InChIKeyTYHOOEBOZWZYEH-IBGZPJMESA-N
XLogP5.02
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.59
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-1-butanoylpyrrolidine-2-carboxamide
CID 112845098
N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827506
N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)benzamide
CID 981611
2-N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-N-tert-butylpyrrolidine-1,2-dicarboxamide
CID 87370718
methyl 4-[4-(cyclopropylcarbamoyl)phenyl]-2-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]-1,3-thiazole-5-carboxylate
CID 74316690
ethyl 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 55583425
2-(cyclobutanecarbonylamino)-4-phenyl-1,3-thiazole-5-carboxylic acid
CID 82226544
methyl 4-(4-formylphenyl)-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-1,3-thiazole-5-carboxylate
CID 89108183
N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-4-chlorobenzamide
CID 4274612
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827314
N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-3,4-dimethylbenzamide
CID 5048055
N-(2-benzoylphenyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 614237

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide (CID 87395330) is (2S)-N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide is CC(C)(C)C(=O)N1CCC[C@H]1C(=O)Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1.
What is the InChIKey of (2S)-N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide?
The InChIKey is TYHOOEBOZWZYEH-IBGZPJMESA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-26(2,3)24(32)29-16-10-15-19(29)23(31)28-25-27-20(17-11-6-4-7-12-17)22(33-25)21(30)18-13-8-5-9-14-18/h4-9,11-14,19H,10,15-16H2,1-3H3,(H,27,28,31)/t19-/m0/s1.
What are the key properties of (2S)-N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide?
(2S)-N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide has a molecular weight of 461.59 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 87395330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).