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

C26H28ClN5O3S — CID 11598928

IUPAC4-[1-[5-[[4-(3-chlorophenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]ethyl]benzonitrile
SMILESCC(c1ccc(C#N)cc1)n1cncc1CN1CC(=O)N(c2cccc(Cl)c2)CC1CCS(C)(=O)=O
InChIInChI=1S/C26H28ClN5O3S/c1-19(21-8-6-20(13-28)7-9-21)32-18-29-14-25(32)15-30-17-26(33)31(23-5-3-4-22(27)12-23)16-24(30)10-11-36(2,34)35/h3-9,12,14,18-19,24H,10-11,15-17H2,1-2H3
InChIKeyFQFUFZUCFLSDNW-UHFFFAOYSA-N
MW526.06 g/mol
LogP3.67
Rot. Bonds8

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

4-[1-[5-[[4-(3-chlorophenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]ethyl]benzonitrile (PubChem CID 11598928) has the molecular formula C26H28ClN5O3S and a molecular weight of 526.06 g/mol. Its IUPAC name is 4-[1-[5-[[4-(3-chlorophenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[5-[[4-(3-chlorophenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]ethyl]benzonitrile
PubChem CID11598928
Molecular FormulaC26H28ClN5O3S
Molecular Weight526.06 g/mol
Exact Mass525.16
IUPAC Name4-[1-[5-[[4-(3-chlorophenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]ethyl]benzonitrile
SMILESCC(c1ccc(C#N)cc1)n1cncc1CN1CC(=O)N(c2cccc(Cl)c2)CC1CCS(C)(=O)=O
InChIInChI=1S/C26H28ClN5O3S/c1-19(21-8-6-20(13-28)7-9-21)32-18-29-14-25(32)15-30-17-26(33)31(23-5-3-4-22(27)12-23)16-24(30)10-11-36(2,34)35/h3-9,12,14,18-19,24H,10-11,15-17H2,1-2H3
InChIKeyFQFUFZUCFLSDNW-UHFFFAOYSA-N
XLogP3.67
TPSA99.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.06
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[5-[[(2R)-4-(3-chlorophenyl)-2-(ethylsulfonylmethyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 11799904
4-[[5-[[4-(3-chlorophenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]methyl]-2-propylimidazol-1-yl]methyl]benzonitrile
CID 11613723
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-[(2S)-2-(1H-imidazol-5-yl)-2-[4-(3-iodophenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]ethyl]benzonitrile;dihydrochloride
CID 70287956
4-[2-[2-but-2-ynyl-4-(3-chlorophenyl)-5-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;dihydrochloride
CID 67619389
4-[[5-[[(2S)-2-butyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 66688387
4-[[4-[(2S)-4-(3-chlorophenyl)-2-(2-methylsulfinylethyl)-5-oxopiperazin-1-yl]-3-pyridinyl]methyl]benzonitrile
CID 70231100
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
(5S)-1-(3-bromo-5-methylphenyl)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfonylethyl)piperazin-2-one
CID 59914399
4-[1-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-1-(1H-imidazol-5-yl)propan-2-yl]benzonitrile;dihydrochloride
CID 22464386

Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-[[4-(3-chlorophenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]ethyl]benzonitrile?
The IUPAC name of 4-[1-[5-[[4-(3-chlorophenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]ethyl]benzonitrile (CID 11598928) is 4-[1-[5-[[4-(3-chlorophenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-[5-[[4-(3-chlorophenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]ethyl]benzonitrile?
The canonical SMILES for 4-[1-[5-[[4-(3-chlorophenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]ethyl]benzonitrile is CC(c1ccc(C#N)cc1)n1cncc1CN1CC(=O)N(c2cccc(Cl)c2)CC1CCS(C)(=O)=O.
What is the InChIKey of 4-[1-[5-[[4-(3-chlorophenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]ethyl]benzonitrile?
The InChIKey is FQFUFZUCFLSDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O3S/c1-19(21-8-6-20(13-28)7-9-21)32-18-29-14-25(32)15-30-17-26(33)31(23-5-3-4-22(27)12-23)16-24(30)10-11-36(2,34)35/h3-9,12,14,18-19,24H,10-11,15-17H2,1-2H3.
What are the key properties of 4-[1-[5-[[4-(3-chlorophenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]ethyl]benzonitrile?
4-[1-[5-[[4-(3-chlorophenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]ethyl]benzonitrile has a molecular weight of 526.06 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-[[4-(3-chlorophenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]ethyl]benzonitrile is sourced from PubChem (CID 11598928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).