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

C26H28ClN5O — CID 10504242

IUPAC4-[[5-[[(2S)-2-butyl-4-(3-chlorophenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESCCCC[C@H]1CN(c2cccc(Cl)c2)C(=O)CN1Cc1cncn1Cc1ccc(C#N)cc1
InChIInChI=1S/C26H28ClN5O/c1-2-3-6-24-17-32(23-7-4-5-22(27)12-23)26(33)18-30(24)16-25-14-29-19-31(25)15-21-10-8-20(13-28)9-11-21/h4-5,7-12,14,19,24H,2-3,6,15-18H2,1H3/t24-/m0/s1
InChIKeyNUJGHNLMPMXIMK-DEOSSOPVSA-N
MW462.00 g/mol
LogP4.86
Rot. Bonds8

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

4-[[5-[[(2S)-2-butyl-4-(3-chlorophenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 10504242) has the molecular formula C26H28ClN5O and a molecular weight of 462.00 g/mol. Its IUPAC name is 4-[[5-[[(2S)-2-butyl-4-(3-chlorophenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[[(2S)-2-butyl-4-(3-chlorophenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID10504242
Molecular FormulaC26H28ClN5O
Molecular Weight462.00 g/mol
Exact Mass461.20
IUPAC Name4-[[5-[[(2S)-2-butyl-4-(3-chlorophenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESCCCC[C@H]1CN(c2cccc(Cl)c2)C(=O)CN1Cc1cncn1Cc1ccc(C#N)cc1
InChIInChI=1S/C26H28ClN5O/c1-2-3-6-24-17-32(23-7-4-5-22(27)12-23)26(33)18-30(24)16-25-14-29-19-31(25)15-21-10-8-20(13-28)9-11-21/h4-5,7-12,14,19,24H,2-3,6,15-18H2,1H3/t24-/m0/s1
InChIKeyNUJGHNLMPMXIMK-DEOSSOPVSA-N
XLogP4.86
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.00
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[[5-[[(2S)-2-butyl-4-(3-chlorophenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

L-778123
CID 216454
4-{[5-({[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino}methyl)-1H-imidazol-1-yl]methyl}benzonitrile
CID 9845018
(1-Benzyl-1h-Imidazol-4-Yl)[4-(2-Chlorophenyl)piperazin-1-Yl]methanone
CID 74983356
4-{5-[(S)-2-Butyl-4-(2,3-dimethyl-phenyl)-5-oxo-piperazin-1-ylmethyl]-imidazol-1-ylmethyl}-benzonitrile
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4-[(5-{amino[4-(3-chlorophenyl)-1-methyl-2-oxo-1,2-dihydroquinolin-6-yl]methyl}-1H-imidazol-1-yl)methyl]benzonitrile
CID 23646763
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CID 23646764
4-[(1-{[4-(3-chlorophenyl)-1-methyl-2-oxo-1,2-dihydroquinolin-6-yl]methyl}-1H-imidazol-5-yl)methyl]benzonitrile
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4-[(1-{[5-(3-chlorophenyl)-8-methyl-7-oxo-7,8-dihydro-1,8-naphthyridin-3-yl]methyl}-1H-imidazol-5-yl)methyl]benzonitrile
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(5S)-4-({1-[(4-bromophenyl)methyl]-1H-imidazol-5-yl}methyl)-5-butyl-1-(3-chlorophenyl)piperazin-2-one
CID 165416320
4-[[5-[[[(4S)-2-(3-chlorophenyl)-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 12017392
4-{5-[(S)-4-(3-Chloro-phenyl)-2-ethanesulfonylmethyl-5-oxo-piperazin-1-ylmethyl]-imidazol-1-ylmethyl}-benzonitrile
CID 44348773
4-[[5-[[(2S)-2-butyl-4-(4-chlorophenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 44445078

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[(2S)-2-butyl-4-(3-chlorophenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[[(2S)-2-butyl-4-(3-chlorophenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile (CID 10504242) is 4-[[5-[[(2S)-2-butyl-4-(3-chlorophenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[[(2S)-2-butyl-4-(3-chlorophenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[[(2S)-2-butyl-4-(3-chlorophenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile is CCCC[C@H]1CN(c2cccc(Cl)c2)C(=O)CN1Cc1cncn1Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[[5-[[(2S)-2-butyl-4-(3-chlorophenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is NUJGHNLMPMXIMK-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H28ClN5O/c1-2-3-6-24-17-32(23-7-4-5-22(27)12-23)26(33)18-30(24)16-25-14-29-19-31(25)15-21-10-8-20(13-28)9-11-21/h4-5,7-12,14,19,24H,2-3,6,15-18H2,1H3/t24-/m0/s1.
What are the key properties of 4-[[5-[[(2S)-2-butyl-4-(3-chlorophenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[[(2S)-2-butyl-4-(3-chlorophenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 462.00 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[(2S)-2-butyl-4-(3-chlorophenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 10504242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).