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

C24H25N5O — CID 22464378

IUPAC4-[2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile
SMILESCc1cc(C)cc(N2CCN(C(Cc3ccc(C#N)cc3)c3cnc[nH]3)CC2=O)c1
InChIInChI=1S/C24H25N5O/c1-17-9-18(2)11-21(10-17)29-8-7-28(15-24(29)30)23(22-14-26-16-27-22)12-19-3-5-20(13-25)6-4-19/h3-6,9-11,14,16,23H,7-8,12,15H2,1-2H3,(H,26,27)
InChIKeyQCHOJZQNHCSHIA-UHFFFAOYSA-N
MW399.50 g/mol
LogP3.53
Rot. Bonds5

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

4-[2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile (PubChem CID 22464378) has the molecular formula C24H25N5O and a molecular weight of 399.50 g/mol. Its IUPAC name is 4-[2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile
PubChem CID22464378
Molecular FormulaC24H25N5O
Molecular Weight399.50 g/mol
Exact Mass399.21
IUPAC Name4-[2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile
SMILESCc1cc(C)cc(N2CCN(C(Cc3ccc(C#N)cc3)c3cnc[nH]3)CC2=O)c1
InChIInChI=1S/C24H25N5O/c1-17-9-18(2)11-21(10-17)29-8-7-28(15-24(29)30)23(22-14-26-16-27-22)12-19-3-5-20(13-25)6-4-19/h3-6,9-11,14,16,23H,7-8,12,15H2,1-2H3,(H,26,27)
InChIKeyQCHOJZQNHCSHIA-UHFFFAOYSA-N
XLogP3.53
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(1H-imidazol-5-yl)-2-[4-(2-methylphenyl)-3-oxopiperazin-1-yl]ethyl]benzonitrile
CID 67382866
1-(3-chlorophenyl)-4-[2-[4-(3,5-dichlorophenyl)phenyl]-1-(1H-imidazol-5-yl)ethyl]piperazin-2-one
CID 70301396
4-[2-[2-but-2-ynyl-4-(3-chlorophenyl)-5-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;dihydrochloride
CID 67619389
4-[2-(4-benzhydrylpiperazin-1-yl)-2-(1H-imidazol-5-yl)ethyl]benzonitrile
CID 54324948
4-[2-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]-2-phenoxybenzonitrile;dihydrochloride
CID 70155214
4-[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1H-imidazol-5-yl)ethyl]benzonitrile;tris(2,2,2-trifluoroacetic acid)
CID 173273387
4-[1-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-1-(1H-imidazol-5-yl)propan-2-yl]benzonitrile;dihydrochloride
CID 22464386
4-[2-[(2S,6R)-2,6-dimethylpiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile
CID 18726884
4-[2-(1H-imidazol-5-yl)-2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]ethyl]benzonitrile;dihydrochloride
CID 70105641
N-[4-(3-chlorophenyl)-1-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-5-oxopiperazin-2-yl]-N-ethylacetamide
CID 68743582
2,6-dichloro-4-[2-[4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile
CID 70009536
4-[2-(1H-imidazol-5-yl)-2-[4-(quinoline-2-carbonyl)piperazin-1-yl]ethyl]benzonitrile
CID 57221334

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile?
The IUPAC name of 4-[2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile (CID 22464378) is 4-[2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile.
What is the SMILES notation for 4-[2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile?
The canonical SMILES for 4-[2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile is Cc1cc(C)cc(N2CCN(C(Cc3ccc(C#N)cc3)c3cnc[nH]3)CC2=O)c1.
What is the InChIKey of 4-[2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile?
The InChIKey is QCHOJZQNHCSHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O/c1-17-9-18(2)11-21(10-17)29-8-7-28(15-24(29)30)23(22-14-26-16-27-22)12-19-3-5-20(13-25)6-4-19/h3-6,9-11,14,16,23H,7-8,12,15H2,1-2H3,(H,26,27).
What are the key properties of 4-[2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile?
4-[2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile has a molecular weight of 399.50 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile is sourced from PubChem (CID 22464378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).