(3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide

C21H22N4O2S — CID 39964849

IUPAC(3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCSc1cccc(N2C[C@@H](C(=O)N[C@H](C)c3nc4ccccc4[nH]3)CC2=O)c1
InChIInChI=1S/C21H22N4O2S/c1-13(20-23-17-8-3-4-9-18(17)24-20)22-21(27)14-10-19(26)25(12-14)15-6-5-7-16(11-15)28-2/h3-9,11,13-14H,10,12H2,1-2H3,(H,22,27)(H,23,24)/t13-,14+/m1/s1
InChIKeyKLEXKYMVUQAWCY-KGLIPLIRSA-N
MW394.50 g/mol
LogP3.52
Rot. Bonds5

About (3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide

(3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 39964849) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is (3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID39964849
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name(3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCSc1cccc(N2C[C@@H](C(=O)N[C@H](C)c3nc4ccccc4[nH]3)CC2=O)c1
InChIInChI=1S/C21H22N4O2S/c1-13(20-23-17-8-3-4-9-18(17)24-20)22-21(27)14-10-19(26)25(12-14)15-6-5-7-16(11-15)28-2/h3-9,11,13-14H,10,12H2,1-2H3,(H,22,27)(H,23,24)/t13-,14+/m1/s1
InChIKeyKLEXKYMVUQAWCY-KGLIPLIRSA-N
XLogP3.52
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 51935439
(3S)-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 51935441
4-(1H-benzimidazol-2-yl)-1-(3-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride
CID 163330053
(4S)-4-(1H-benzimidazol-2-yl)-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
CID 7080677
(3R)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9115666
(3S)-1-(3-methylsulfanylphenyl)-5-oxo-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrrolidine-3-carboxamide
CID 35829437
(3R)-N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 2447828
(3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 2433248
(3S)-N-(1H-benzimidazol-2-yl)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42536564
(3R)-N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 96520264
(3S)-N-(1H-benzimidazol-2-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 42234783
N-[2-[di(propan-2-yl)amino]ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 43006053

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 39964849) is (3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide is CSc1cccc(N2C[C@@H](C(=O)N[C@H](C)c3nc4ccccc4[nH]3)CC2=O)c1.
What is the InChIKey of (3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is KLEXKYMVUQAWCY-KGLIPLIRSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-13(20-23-17-8-3-4-9-18(17)24-20)22-21(27)14-10-19(26)25(12-14)15-6-5-7-16(11-15)28-2/h3-9,11,13-14H,10,12H2,1-2H3,(H,22,27)(H,23,24)/t13-,14+/m1/s1.
What are the key properties of (3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 394.50 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 39964849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).