(2S)-2-benzhydryl-5-oxo-4-propan-2-ylpiperazine-1-carbonitrile

C21H23N3O — CID 129079872

IUPAC(2S)-2-benzhydryl-5-oxo-4-propan-2-ylpiperazine-1-carbonitrile
SMILESCC(C)N1C[C@H](C(c2ccccc2)c2ccccc2)N(C#N)CC1=O
InChIInChI=1S/C21H23N3O/c1-16(2)24-13-19(23(15-22)14-20(24)25)21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,16,19,21H,13-14H2,1-2H3/t19-/m1/s1
InChIKeyWZLGMVOIBCQHOC-LJQANCHMSA-N
MW333.44 g/mol
LogP3.22
Rot. Bonds4

About (2S)-2-benzhydryl-5-oxo-4-propan-2-ylpiperazine-1-carbonitrile

(2S)-2-benzhydryl-5-oxo-4-propan-2-ylpiperazine-1-carbonitrile (PubChem CID 129079872) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is (2S)-2-benzhydryl-5-oxo-4-propan-2-ylpiperazine-1-carbonitrile.

Molecular Properties

Compound Name(2S)-2-benzhydryl-5-oxo-4-propan-2-ylpiperazine-1-carbonitrile
PubChem CID129079872
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name(2S)-2-benzhydryl-5-oxo-4-propan-2-ylpiperazine-1-carbonitrile
SMILESCC(C)N1C[C@H](C(c2ccccc2)c2ccccc2)N(C#N)CC1=O
InChIInChI=1S/C21H23N3O/c1-16(2)24-13-19(23(15-22)14-20(24)25)21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,16,19,21H,13-14H2,1-2H3/t19-/m1/s1
InChIKeyWZLGMVOIBCQHOC-LJQANCHMSA-N
XLogP3.22
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

(5S)-5-benzhydryl-4-isocyano-1-propan-2-ylpiperazin-2-one
CID 140875568
methyl (2S)-2-benzhydryl-5-oxo-4-propan-2-ylpiperazine-1-carboximidate
CID 129095959
(2S)-2-benzhydryl-N'-methylsulfonyl-5-oxo-4-propan-2-ylpiperazine-1-carboximidamide
CID 152980646
4-benzhydryl-9-hydroxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 77298139
(4S)-4-benzhydryl-9-hydroxy-7-methyl-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 129096699
(3S)-N-benzhydryl-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 9400697
4-(1-phenylethyl)-1-propan-2-ylimidazolidin-2-one
CID 176750424
4-[(1S)-1-aminoethyl]-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 118476453
4-(1-fluoroethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 58945362
4-[(1S)-1-aminoethyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 66713329
4-(1-aminoethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 54042387
4-(4,5-diphenyl-1H-imidazol-2-yl)-1-propan-2-ylpyrrolidin-2-one
CID 45232139

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzhydryl-5-oxo-4-propan-2-ylpiperazine-1-carbonitrile?
The IUPAC name of (2S)-2-benzhydryl-5-oxo-4-propan-2-ylpiperazine-1-carbonitrile (CID 129079872) is (2S)-2-benzhydryl-5-oxo-4-propan-2-ylpiperazine-1-carbonitrile.
What is the SMILES notation for (2S)-2-benzhydryl-5-oxo-4-propan-2-ylpiperazine-1-carbonitrile?
The canonical SMILES for (2S)-2-benzhydryl-5-oxo-4-propan-2-ylpiperazine-1-carbonitrile is CC(C)N1C[C@H](C(c2ccccc2)c2ccccc2)N(C#N)CC1=O.
What is the InChIKey of (2S)-2-benzhydryl-5-oxo-4-propan-2-ylpiperazine-1-carbonitrile?
The InChIKey is WZLGMVOIBCQHOC-LJQANCHMSA-N. The full InChI is InChI=1S/C21H23N3O/c1-16(2)24-13-19(23(15-22)14-20(24)25)21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,16,19,21H,13-14H2,1-2H3/t19-/m1/s1.
What are the key properties of (2S)-2-benzhydryl-5-oxo-4-propan-2-ylpiperazine-1-carbonitrile?
(2S)-2-benzhydryl-5-oxo-4-propan-2-ylpiperazine-1-carbonitrile has a molecular weight of 333.44 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzhydryl-5-oxo-4-propan-2-ylpiperazine-1-carbonitrile is sourced from PubChem (CID 129079872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).