1-benzyl-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide

C29H27N3O2S — CID 108761239

IUPAC1-benzyl-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(-c2csc(-c3ccc(CNC(=O)C4CC(=O)N(Cc5ccccc5)C4)cc3)n2)cc1
InChIInChI=1S/C29H27N3O2S/c1-20-7-11-23(12-8-20)26-19-35-29(31-26)24-13-9-21(10-14-24)16-30-28(34)25-15-27(33)32(18-25)17-22-5-3-2-4-6-22/h2-14,19,25H,15-18H2,1H3,(H,30,34)
InChIKeyINFOLABRZRDMOC-UHFFFAOYSA-N
MW481.62 g/mol
LogP5.45
Rot. Bonds7

About 1-benzyl-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide

1-benzyl-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 108761239) has the molecular formula C29H27N3O2S and a molecular weight of 481.62 g/mol. Its IUPAC name is 1-benzyl-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID108761239
Molecular FormulaC29H27N3O2S
Molecular Weight481.62 g/mol
Exact Mass481.18
IUPAC Name1-benzyl-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(-c2csc(-c3ccc(CNC(=O)C4CC(=O)N(Cc5ccccc5)C4)cc3)n2)cc1
InChIInChI=1S/C29H27N3O2S/c1-20-7-11-23(12-8-20)26-19-35-29(31-26)24-13-9-21(10-14-24)16-30-28(34)25-15-27(33)32(18-25)17-22-5-3-2-4-6-22/h2-14,19,25H,15-18H2,1H3,(H,30,34)
InChIKeyINFOLABRZRDMOC-UHFFFAOYSA-N
XLogP5.45
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.62
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119244730
N-benzyl-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 46109695
1-[(4-methylphenyl)methyl]-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 17462351
(3R)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 8747521
1-[(4-methylphenyl)methyl]-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 55899972
N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 108725378
5-[[[(3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]methyl]furan-2-carboxylic acid
CID 124697193
1-benzyl-N-[(2-chloro-4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 143820682
(3R)-1-ethyl-5-oxo-N-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 97123545
N-[(4-methylphenyl)methyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 46489423
(3S)-1-benzyl-N-(4-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 26362758
1-benzyl-5-oxo-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
CID 16550193

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-benzyl-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide (CID 108761239) is 1-benzyl-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide is Cc1ccc(-c2csc(-c3ccc(CNC(=O)C4CC(=O)N(Cc5ccccc5)C4)cc3)n2)cc1.
What is the InChIKey of 1-benzyl-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is INFOLABRZRDMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O2S/c1-20-7-11-23(12-8-20)26-19-35-29(31-26)24-13-9-21(10-14-24)16-30-28(34)25-15-27(33)32(18-25)17-22-5-3-2-4-6-22/h2-14,19,25H,15-18H2,1H3,(H,30,34).
What are the key properties of 1-benzyl-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
1-benzyl-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 481.62 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 108761239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).