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

C20H25N3O2S — CID 110628575

IUPAC1-benzyl-N-[3-methyl-1-(1,3-thiazol-2-yl)butyl]-5-oxopyrrolidine-2-carboxamide
SMILESCC(C)CC(NC(=O)C1CCC(=O)N1Cc1ccccc1)c1nccs1
InChIInChI=1S/C20H25N3O2S/c1-14(2)12-16(20-21-10-11-26-20)22-19(25)17-8-9-18(24)23(17)13-15-6-4-3-5-7-15/h3-7,10-11,14,16-17H,8-9,12-13H2,1-2H3,(H,22,25)
InChIKeyAPEBVIBXUUOXJG-UHFFFAOYSA-N
MW371.51 g/mol
LogP3.54
Rot. Bonds7

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

1-benzyl-N-[3-methyl-1-(1,3-thiazol-2-yl)butyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 110628575) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is 1-benzyl-N-[3-methyl-1-(1,3-thiazol-2-yl)butyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[3-methyl-1-(1,3-thiazol-2-yl)butyl]-5-oxopyrrolidine-2-carboxamide
PubChem CID110628575
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name1-benzyl-N-[3-methyl-1-(1,3-thiazol-2-yl)butyl]-5-oxopyrrolidine-2-carboxamide
SMILESCC(C)CC(NC(=O)C1CCC(=O)N1Cc1ccccc1)c1nccs1
InChIInChI=1S/C20H25N3O2S/c1-14(2)12-16(20-21-10-11-26-20)22-19(25)17-8-9-18(24)23(17)13-15-6-4-3-5-7-15/h3-7,10-11,14,16-17H,8-9,12-13H2,1-2H3,(H,22,25)
InChIKeyAPEBVIBXUUOXJG-UHFFFAOYSA-N
XLogP3.54
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]amino}pentanamide
CID 10194447
Ac-Lys-Gln-Phe-Arg-thiazol-2-yl
CID 118721645
(2S)-N-[(1S)-1-{[(2S)-5-carbamimidamido-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl}-2-methylpropyl]-2-({[(4-fluorophenyl)methyl]carbamoyl}amino)-4-methylpentanamide
CID 16098902
(2S)-2-[(benzylcarbamoyl)amino]-N-[(1S)-1-{[(2S)-5-carbamimidamido-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl}-2-methylpropyl]-4-methylpentanamide
CID 16098903
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(1,3-thiazol-2-yl)phenyl]butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895812
(2S)-N-[5-carbamimidamido-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 23646603
H-Phe-Pro-Arg-thiazol-2-yl
CID 73351606
4-phenyl-1-((S)-2-((S)-2-(thiazole-2-carbonyl)pyrrolidine-1-carbonyl)pyrrolidin-1-yl)butan-1-one
CID 9802503
N,beta,beta-trimethyl-L-phenylalanyl-N1-[(1S,2E)-1-isopropyl-3-methyl-4-oxo-4-(1,3-thiazol-2-yl)but-2-enyl]-N1,3-dimethyl-L-valinamide
CID 11613574
2-((S)-3-Benzyl-2-oxo-piperazin-1-yl)-N-[(S)-4-guanidino-1-(thiazole-2-carbonyl)-butyl]-acetamide
CID 44377015
Biseokeaniamide A
CID 137628581
4-Phenyl-1-{(S)-2-[(R)-2-(thiazole-2-carbonyl)-pyrrolidine-1-carbonyl]-pyrrolidin-1-yl}-butan-1-one
CID 10342377

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[3-methyl-1-(1,3-thiazol-2-yl)butyl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of 1-benzyl-N-[3-methyl-1-(1,3-thiazol-2-yl)butyl]-5-oxopyrrolidine-2-carboxamide (CID 110628575) is 1-benzyl-N-[3-methyl-1-(1,3-thiazol-2-yl)butyl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for 1-benzyl-N-[3-methyl-1-(1,3-thiazol-2-yl)butyl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for 1-benzyl-N-[3-methyl-1-(1,3-thiazol-2-yl)butyl]-5-oxopyrrolidine-2-carboxamide is CC(C)CC(NC(=O)C1CCC(=O)N1Cc1ccccc1)c1nccs1.
What is the InChIKey of 1-benzyl-N-[3-methyl-1-(1,3-thiazol-2-yl)butyl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is APEBVIBXUUOXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-14(2)12-16(20-21-10-11-26-20)22-19(25)17-8-9-18(24)23(17)13-15-6-4-3-5-7-15/h3-7,10-11,14,16-17H,8-9,12-13H2,1-2H3,(H,22,25).
What are the key properties of 1-benzyl-N-[3-methyl-1-(1,3-thiazol-2-yl)butyl]-5-oxopyrrolidine-2-carboxamide?
1-benzyl-N-[3-methyl-1-(1,3-thiazol-2-yl)butyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 371.51 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[3-methyl-1-(1,3-thiazol-2-yl)butyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 110628575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).