4-[[5-[[4-(3-chlorophenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]methyl]-2-propylimidazol-1-yl]methyl]benzonitrile

C28H32ClN5O3S — CID 11613723

IUPAC4-[[5-[[4-(3-chlorophenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]methyl]-2-propylimidazol-1-yl]methyl]benzonitrile
SMILESCCCc1ncc(CN2CC(=O)N(c3cccc(Cl)c3)CC2CCS(C)(=O)=O)n1Cc1ccc(C#N)cc1
InChIInChI=1S/C28H32ClN5O3S/c1-3-5-27-31-16-26(33(27)17-22-10-8-21(15-30)9-11-22)18-32-20-28(35)34(24-7-4-6-23(29)14-24)19-25(32)12-13-38(2,36)37/h4,6-11,14,16,25H,3,5,12-13,17-20H2,1-2H3
InChIKeyAEFSNDLPJJKJAR-UHFFFAOYSA-N
MW554.12 g/mol
LogP4.06
Rot. Bonds10

About 4-[[5-[[4-(3-chlorophenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]methyl]-2-propylimidazol-1-yl]methyl]benzonitrile

4-[[5-[[4-(3-chlorophenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]methyl]-2-propylimidazol-1-yl]methyl]benzonitrile (PubChem CID 11613723) has the molecular formula C28H32ClN5O3S and a molecular weight of 554.12 g/mol. Its IUPAC name is 4-[[5-[[4-(3-chlorophenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]methyl]-2-propylimidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[[4-(3-chlorophenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]methyl]-2-propylimidazol-1-yl]methyl]benzonitrile
PubChem CID11613723
Molecular FormulaC28H32ClN5O3S
Molecular Weight554.12 g/mol
Exact Mass553.19
IUPAC Name4-[[5-[[4-(3-chlorophenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]methyl]-2-propylimidazol-1-yl]methyl]benzonitrile
SMILESCCCc1ncc(CN2CC(=O)N(c3cccc(Cl)c3)CC2CCS(C)(=O)=O)n1Cc1ccc(C#N)cc1
InChIInChI=1S/C28H32ClN5O3S/c1-3-5-27-31-16-26(33(27)17-22-10-8-21(15-30)9-11-22)18-32-20-28(35)34(24-7-4-6-23(29)14-24)19-25(32)12-13-38(2,36)37/h4,6-11,14,16,25H,3,5,12-13,17-20H2,1-2H3
InChIKeyAEFSNDLPJJKJAR-UHFFFAOYSA-N
XLogP4.06
TPSA99.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.12
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[[5-[[4-(3-chlorophenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]methyl]-2-propylimidazol-1-yl]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[1-[5-[[4-(3-chlorophenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]ethyl]benzonitrile
CID 11598928
4-[[5-[[(2R)-4-(3-chlorophenyl)-2-(ethylsulfonylmethyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 11799904
4-[[5-[[(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile
CID 101132177
4-[(2S)-2-(1H-imidazol-5-yl)-2-[4-(3-iodophenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]ethyl]benzonitrile;dihydrochloride
CID 70287956
4-[[4-[[(2S)-4-[3-ethyl-5-(fluoromethyl)phenyl]-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]methyl]-2-methyl-1,2-dihydroimidazol-3-yl]methyl]benzonitrile
CID 142028825
4-[[5-[[(5S)-3-[(3-chlorophenyl)methyl]-5-(2-methylsulfonylethyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 67643902
4-[[5-[[(5S)-3-[(3-chlorophenyl)methyl]-5-(2-methylsulfonylethyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
CID 70199112
4-[[5-[2-[(2S)-4-[3-(fluoromethyl)-5-iodophenyl]-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]acetyl]imidazol-1-yl]methyl]benzonitrile
CID 70287963
4-[[5-[[(2S)-2-butyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 66688387
4-[2-[2-but-2-ynyl-4-(3-chlorophenyl)-5-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;dihydrochloride
CID 67619389
4-[[4-[(2S)-4-(3-chlorophenyl)-2-(2-methylsulfinylethyl)-5-oxopiperazin-1-yl]-3-pyridinyl]methyl]benzonitrile
CID 70231100
4-[[2-[[(2S)-2-butyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 142628007

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[4-(3-chlorophenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]methyl]-2-propylimidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[[4-(3-chlorophenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]methyl]-2-propylimidazol-1-yl]methyl]benzonitrile (CID 11613723) is 4-[[5-[[4-(3-chlorophenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]methyl]-2-propylimidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[[4-(3-chlorophenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]methyl]-2-propylimidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[[4-(3-chlorophenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]methyl]-2-propylimidazol-1-yl]methyl]benzonitrile is CCCc1ncc(CN2CC(=O)N(c3cccc(Cl)c3)CC2CCS(C)(=O)=O)n1Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[[5-[[4-(3-chlorophenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]methyl]-2-propylimidazol-1-yl]methyl]benzonitrile?
The InChIKey is AEFSNDLPJJKJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN5O3S/c1-3-5-27-31-16-26(33(27)17-22-10-8-21(15-30)9-11-22)18-32-20-28(35)34(24-7-4-6-23(29)14-24)19-25(32)12-13-38(2,36)37/h4,6-11,14,16,25H,3,5,12-13,17-20H2,1-2H3.
What are the key properties of 4-[[5-[[4-(3-chlorophenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]methyl]-2-propylimidazol-1-yl]methyl]benzonitrile?
4-[[5-[[4-(3-chlorophenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]methyl]-2-propylimidazol-1-yl]methyl]benzonitrile has a molecular weight of 554.12 g/mol, XLogP of 4.06, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[4-(3-chlorophenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]methyl]-2-propylimidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 11613723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).