3-[(2R)-2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]propanamide

C20H25ClN4O2S — CID 42170235

IUPAC3-[(2R)-2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]propanamide
SMILESCn1ccnc1SCCNC(=O)CC[C@@]1(Cc2ccc(Cl)cc2)CCC(=O)N1
InChIInChI=1S/C20H25ClN4O2S/c1-25-12-10-23-19(25)28-13-11-22-17(26)6-8-20(9-7-18(27)24-20)14-15-2-4-16(21)5-3-15/h2-5,10,12H,6-9,11,13-14H2,1H3,(H,22,26)(H,24,27)/t20-/m0/s1
InChIKeySYBDOUAHIMPUNN-FQEVSTJZSA-N
MW420.97 g/mol
LogP2.95
Rot. Bonds9

About 3-[(2R)-2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]propanamide

3-[(2R)-2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]propanamide (PubChem CID 42170235) has the molecular formula C20H25ClN4O2S and a molecular weight of 420.97 g/mol. Its IUPAC name is 3-[(2R)-2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]propanamide.

Molecular Properties

Compound Name3-[(2R)-2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]propanamide
PubChem CID42170235
Molecular FormulaC20H25ClN4O2S
Molecular Weight420.97 g/mol
Exact Mass420.14
IUPAC Name3-[(2R)-2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]propanamide
SMILESCn1ccnc1SCCNC(=O)CC[C@@]1(Cc2ccc(Cl)cc2)CCC(=O)N1
InChIInChI=1S/C20H25ClN4O2S/c1-25-12-10-23-19(25)28-13-11-22-17(26)6-8-20(9-7-18(27)24-20)14-15-2-4-16(21)5-3-15/h2-5,10,12H,6-9,11,13-14H2,1H3,(H,22,26)(H,24,27)/t20-/m0/s1
InChIKeySYBDOUAHIMPUNN-FQEVSTJZSA-N
XLogP2.95
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.97
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(2R)-2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]propanamide
CID 42431443
3-[(2R)-2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 42248204
3-[(2R)-2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(2,2,2-trifluoroethyl)propanamide
CID 42538319
3-[(2R)-2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(2,2-diphenylethyl)propanamide
CID 26355431
5-[2-(1-methylimidazol-2-yl)sulfanylethylamino]-5-oxopentanoic acid
CID 123173965
3-[2-[3-[(4-chlorophenyl)methylamino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid
CID 91786804
3-[(2R)-2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]propanamide
CID 26277595
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
CID 45195292
N-[(5-chlorothiophen-2-yl)methyl]-3-[(2S)-2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 26358045
N-[(5-chlorothiophen-2-yl)methyl]-3-[2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 45247422
N-benzyl-3-(2-benzyl-5-oxopyrrolidin-2-yl)propanamide
CID 45238839
N-[2-(cyclohexen-1-yl)ethyl]-3-[(2R)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 42463618

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]propanamide?
The IUPAC name of 3-[(2R)-2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]propanamide (CID 42170235) is 3-[(2R)-2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]propanamide.
What is the SMILES notation for 3-[(2R)-2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]propanamide?
The canonical SMILES for 3-[(2R)-2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]propanamide is Cn1ccnc1SCCNC(=O)CC[C@@]1(Cc2ccc(Cl)cc2)CCC(=O)N1.
What is the InChIKey of 3-[(2R)-2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]propanamide?
The InChIKey is SYBDOUAHIMPUNN-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H25ClN4O2S/c1-25-12-10-23-19(25)28-13-11-22-17(26)6-8-20(9-7-18(27)24-20)14-15-2-4-16(21)5-3-15/h2-5,10,12H,6-9,11,13-14H2,1H3,(H,22,26)(H,24,27)/t20-/m0/s1.
What are the key properties of 3-[(2R)-2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]propanamide?
3-[(2R)-2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]propanamide has a molecular weight of 420.97 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]propanamide is sourced from PubChem (CID 42170235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).