4-[2-(1H-imidazol-5-yl)-2-[4-(2-methylphenyl)-3-oxopiperazin-1-yl]ethyl]benzonitrile

C23H23N5O — CID 67382866

IUPAC4-[2-(1H-imidazol-5-yl)-2-[4-(2-methylphenyl)-3-oxopiperazin-1-yl]ethyl]benzonitrile
SMILESCc1ccccc1N1CCN(C(Cc2ccc(C#N)cc2)c2cnc[nH]2)CC1=O
InChIInChI=1S/C23H23N5O/c1-17-4-2-3-5-21(17)28-11-10-27(15-23(28)29)22(20-14-25-16-26-20)12-18-6-8-19(13-24)9-7-18/h2-9,14,16,22H,10-12,15H2,1H3,(H,25,26)
InChIKeyQTTBCQYAGNNNDF-UHFFFAOYSA-N
MW385.47 g/mol
LogP3.22
Rot. Bonds5

About 4-[2-(1H-imidazol-5-yl)-2-[4-(2-methylphenyl)-3-oxopiperazin-1-yl]ethyl]benzonitrile

4-[2-(1H-imidazol-5-yl)-2-[4-(2-methylphenyl)-3-oxopiperazin-1-yl]ethyl]benzonitrile (PubChem CID 67382866) has the molecular formula C23H23N5O and a molecular weight of 385.47 g/mol. Its IUPAC name is 4-[2-(1H-imidazol-5-yl)-2-[4-(2-methylphenyl)-3-oxopiperazin-1-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(1H-imidazol-5-yl)-2-[4-(2-methylphenyl)-3-oxopiperazin-1-yl]ethyl]benzonitrile
PubChem CID67382866
Molecular FormulaC23H23N5O
Molecular Weight385.47 g/mol
Exact Mass385.19
IUPAC Name4-[2-(1H-imidazol-5-yl)-2-[4-(2-methylphenyl)-3-oxopiperazin-1-yl]ethyl]benzonitrile
SMILESCc1ccccc1N1CCN(C(Cc2ccc(C#N)cc2)c2cnc[nH]2)CC1=O
InChIInChI=1S/C23H23N5O/c1-17-4-2-3-5-21(17)28-11-10-27(15-23(28)29)22(20-14-25-16-26-20)12-18-6-8-19(13-24)9-7-18/h2-9,14,16,22H,10-12,15H2,1H3,(H,25,26)
InChIKeyQTTBCQYAGNNNDF-UHFFFAOYSA-N
XLogP3.22
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

L-778123
CID 216454
4-Cyano-N-(2-Cyclohex-1-En-1-Yl-4-Piperidin-4-Ylphenyl)-1h-Imidazole-2-Carboxamide
CID 11696478
Jnj-28312141
CID 44551653
1-[(2R)-2-{[(4-cyanophenyl)methyl]amino}-3-(1-methyl-1H-imidazol-5-yl)propanoyl]-5-(naphthalen-1-yl)-1,2,3,6-tetrahydropyridine-4-carbonitrile
CID 10207204
3,4-Dihydroquinolin-1(2h)-Yl[4-(1h-Imidazol-5-Yl)piperidin-1-Yl]methanone
CID 24895969
4-{5-[(S)-2-Butyl-4-(2,3-dimethyl-phenyl)-5-oxo-piperazin-1-ylmethyl]-imidazol-1-ylmethyl}-benzonitrile
CID 9868632
5-cyano-N-[2-(4-methylcyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-imidazole-2-carboxamide
CID 11555179
4-[4-[[(5-Cyano-1H-imidazol-2-yl)carbonyl]amino]-3-(1-cyclohexen-1-yl)phenyl]-N-(2-hydroxyethyl)-1-piperidinecarboxamide
CID 11576269
5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(2-hydroxyethylamino)acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide
CID 11592380
N-[4-[1-(3-amino-3-methylbutanoyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide
CID 11642786
5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-[2-hydroxyethyl(methyl)amino]acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide
CID 11664409
4-cyano-N-(2-(1-cyclohexen-1-yl)-4-(1-((dimethylamino)acetyl)-4-piperidinyl)phenyl)-1H-imidazole-2-carboxamide
CID 11676971

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-imidazol-5-yl)-2-[4-(2-methylphenyl)-3-oxopiperazin-1-yl]ethyl]benzonitrile?
The IUPAC name of 4-[2-(1H-imidazol-5-yl)-2-[4-(2-methylphenyl)-3-oxopiperazin-1-yl]ethyl]benzonitrile (CID 67382866) is 4-[2-(1H-imidazol-5-yl)-2-[4-(2-methylphenyl)-3-oxopiperazin-1-yl]ethyl]benzonitrile.
What is the SMILES notation for 4-[2-(1H-imidazol-5-yl)-2-[4-(2-methylphenyl)-3-oxopiperazin-1-yl]ethyl]benzonitrile?
The canonical SMILES for 4-[2-(1H-imidazol-5-yl)-2-[4-(2-methylphenyl)-3-oxopiperazin-1-yl]ethyl]benzonitrile is Cc1ccccc1N1CCN(C(Cc2ccc(C#N)cc2)c2cnc[nH]2)CC1=O.
What is the InChIKey of 4-[2-(1H-imidazol-5-yl)-2-[4-(2-methylphenyl)-3-oxopiperazin-1-yl]ethyl]benzonitrile?
The InChIKey is QTTBCQYAGNNNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O/c1-17-4-2-3-5-21(17)28-11-10-27(15-23(28)29)22(20-14-25-16-26-20)12-18-6-8-19(13-24)9-7-18/h2-9,14,16,22H,10-12,15H2,1H3,(H,25,26).
What are the key properties of 4-[2-(1H-imidazol-5-yl)-2-[4-(2-methylphenyl)-3-oxopiperazin-1-yl]ethyl]benzonitrile?
4-[2-(1H-imidazol-5-yl)-2-[4-(2-methylphenyl)-3-oxopiperazin-1-yl]ethyl]benzonitrile has a molecular weight of 385.47 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1H-imidazol-5-yl)-2-[4-(2-methylphenyl)-3-oxopiperazin-1-yl]ethyl]benzonitrile is sourced from PubChem (CID 67382866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).