4-[(5S)-5-benzyl-4-(cyclopropanecarbonyl)-2-oxopiperazin-1-yl]benzonitrile

C22H21N3O2 — CID 96576886

IUPAC4-[(5S)-5-benzyl-4-(cyclopropanecarbonyl)-2-oxopiperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2C[C@H](Cc3ccccc3)N(C(=O)C3CC3)CC2=O)cc1
InChIInChI=1S/C22H21N3O2/c23-13-17-6-10-19(11-7-17)24-14-20(12-16-4-2-1-3-5-16)25(15-21(24)26)22(27)18-8-9-18/h1-7,10-11,18,20H,8-9,12,14-15H2/t20-/m0/s1
InChIKeyAHSDVMMSEJTLNR-FQEVSTJZSA-N
MW359.43 g/mol
LogP2.75
Rot. Bonds4

About 4-[(5S)-5-benzyl-4-(cyclopropanecarbonyl)-2-oxopiperazin-1-yl]benzonitrile

4-[(5S)-5-benzyl-4-(cyclopropanecarbonyl)-2-oxopiperazin-1-yl]benzonitrile (PubChem CID 96576886) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 4-[(5S)-5-benzyl-4-(cyclopropanecarbonyl)-2-oxopiperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(5S)-5-benzyl-4-(cyclopropanecarbonyl)-2-oxopiperazin-1-yl]benzonitrile
PubChem CID96576886
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name4-[(5S)-5-benzyl-4-(cyclopropanecarbonyl)-2-oxopiperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2C[C@H](Cc3ccccc3)N(C(=O)C3CC3)CC2=O)cc1
InChIInChI=1S/C22H21N3O2/c23-13-17-6-10-19(11-7-17)24-14-20(12-16-4-2-1-3-5-16)25(15-21(24)26)22(27)18-8-9-18/h1-7,10-11,18,20H,8-9,12,14-15H2/t20-/m0/s1
InChIKeyAHSDVMMSEJTLNR-FQEVSTJZSA-N
XLogP2.75
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-benzyl-4-(cyclopropanecarbonyl)-1-(4-methylphenyl)piperazin-2-one
CID 70728334
5-benzyl-1-(4-methylphenyl)-4-(2-methylpropanoyl)piperazin-2-one
CID 70749410
5-benzyl-1-(4-methylphenyl)-4-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperazin-2-one
CID 70729103
N-benzyl-1-(4-cyanophenyl)-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 113192006
4-(2-aminoacetyl)-5-benzyl-1-(3-phenylphenyl)piperazin-2-one
CID 70738705
(5S)-4-(cyclopropanecarbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
CID 96576154
2-[1-(4-cyanophenyl)-2-oxo-3-phenylimidazolidin-4-yl]ethylphosphonic acid
CID 67579103
2-[2-benzyl-1-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-3-yl]oxyacetic acid
CID 19439045
(5R)-5-benzyl-1-(3-methoxyphenyl)-4-(1-methylcyclopropanecarbonyl)piperazin-2-one
CID 96578517
4-[5-methyl-2-oxo-4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]piperazin-1-yl]benzonitrile
CID 70782978
4-[4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile
CID 113192002
N-(4-cyanophenyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 3620424

Frequently Asked Questions

What is the IUPAC name of 4-[(5S)-5-benzyl-4-(cyclopropanecarbonyl)-2-oxopiperazin-1-yl]benzonitrile?
The IUPAC name of 4-[(5S)-5-benzyl-4-(cyclopropanecarbonyl)-2-oxopiperazin-1-yl]benzonitrile (CID 96576886) is 4-[(5S)-5-benzyl-4-(cyclopropanecarbonyl)-2-oxopiperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(5S)-5-benzyl-4-(cyclopropanecarbonyl)-2-oxopiperazin-1-yl]benzonitrile?
The canonical SMILES for 4-[(5S)-5-benzyl-4-(cyclopropanecarbonyl)-2-oxopiperazin-1-yl]benzonitrile is N#Cc1ccc(N2C[C@H](Cc3ccccc3)N(C(=O)C3CC3)CC2=O)cc1.
What is the InChIKey of 4-[(5S)-5-benzyl-4-(cyclopropanecarbonyl)-2-oxopiperazin-1-yl]benzonitrile?
The InChIKey is AHSDVMMSEJTLNR-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H21N3O2/c23-13-17-6-10-19(11-7-17)24-14-20(12-16-4-2-1-3-5-16)25(15-21(24)26)22(27)18-8-9-18/h1-7,10-11,18,20H,8-9,12,14-15H2/t20-/m0/s1.
What are the key properties of 4-[(5S)-5-benzyl-4-(cyclopropanecarbonyl)-2-oxopiperazin-1-yl]benzonitrile?
4-[(5S)-5-benzyl-4-(cyclopropanecarbonyl)-2-oxopiperazin-1-yl]benzonitrile has a molecular weight of 359.43 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S)-5-benzyl-4-(cyclopropanecarbonyl)-2-oxopiperazin-1-yl]benzonitrile is sourced from PubChem (CID 96576886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).