(2S)-N-(4-tert-butylphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide

C24H27N3OS — CID 154636961

IUPAC(2S)-N-(4-tert-butylphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)N2CCC[C@H]2c2nc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C24H27N3OS/c1-24(2,3)18-11-13-19(14-12-18)25-23(28)27-15-7-10-21(27)22-26-20(16-29-22)17-8-5-4-6-9-17/h4-6,8-9,11-14,16,21H,7,10,15H2,1-3H3,(H,25,28)/t21-/m0/s1
InChIKeyWALQPHIHQBWITF-NRFANRHFSA-N
MW405.57 g/mol
LogP6.48
Rot. Bonds3

About (2S)-N-(4-tert-butylphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide

(2S)-N-(4-tert-butylphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide (PubChem CID 154636961) has the molecular formula C24H27N3OS and a molecular weight of 405.57 g/mol. Its IUPAC name is (2S)-N-(4-tert-butylphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-(4-tert-butylphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
PubChem CID154636961
Molecular FormulaC24H27N3OS
Molecular Weight405.57 g/mol
Exact Mass405.19
IUPAC Name(2S)-N-(4-tert-butylphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)N2CCC[C@H]2c2nc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C24H27N3OS/c1-24(2,3)18-11-13-19(14-12-18)25-23(28)27-15-7-10-21(27)22-26-20(16-29-22)17-8-5-4-6-9-17/h4-6,8-9,11-14,16,21H,7,10,15H2,1-3H3,(H,25,28)/t21-/m0/s1
InChIKeyWALQPHIHQBWITF-NRFANRHFSA-N
XLogP6.48
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.57
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-phenyl-1,3-thiazol-2-yl)-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 175374032
N-(2,5-dichlorophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
CID 175373976
tert-butyl 2-(4-phenyl-1,3-thiazol-2-yl)piperidine-1-carboxylate
CID 67357840
2-(4-methyl-1,3-thiazol-2-yl)-N-pyridin-4-ylpyrrolidine-1-carboxamide
CID 167816908
2-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylic acid
CID 67479701
N-(4-methoxyphenyl)-2-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
CID 175373981
2-(benzenesulfonylmethyl)-N-(4-tert-butylphenyl)pyrrolidine-1-carboxamide
CID 71805911
(2R)-N-(4-methoxyphenyl)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide
CID 97252833
(2S)-N-(4-tert-butylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111104512
N-[4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 35619010
N-phenyl-5-[1-(phenylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072507
(2R)-2-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperidine-1-carboxylic acid
CID 141220899

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-tert-butylphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-N-(4-tert-butylphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide (CID 154636961) is (2S)-N-(4-tert-butylphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-N-(4-tert-butylphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-N-(4-tert-butylphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide is CC(C)(C)c1ccc(NC(=O)N2CCC[C@H]2c2nc(-c3ccccc3)cs2)cc1.
What is the InChIKey of (2S)-N-(4-tert-butylphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide?
The InChIKey is WALQPHIHQBWITF-NRFANRHFSA-N. The full InChI is InChI=1S/C24H27N3OS/c1-24(2,3)18-11-13-19(14-12-18)25-23(28)27-15-7-10-21(27)22-26-20(16-29-22)17-8-5-4-6-9-17/h4-6,8-9,11-14,16,21H,7,10,15H2,1-3H3,(H,25,28)/t21-/m0/s1.
What are the key properties of (2S)-N-(4-tert-butylphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide?
(2S)-N-(4-tert-butylphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide has a molecular weight of 405.57 g/mol, XLogP of 6.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-tert-butylphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 154636961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).