(5S)-5-benzhydryl-4-isocyano-1-propan-2-ylpiperazin-2-one

C21H23N3O — CID 140875568

IUPAC(5S)-5-benzhydryl-4-isocyano-1-propan-2-ylpiperazin-2-one
SMILES[C-]#[N+]N1CC(=O)N(C(C)C)C[C@@H]1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H23N3O/c1-16(2)23-14-19(24(22-3)15-20(23)25)21(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,16,19,21H,14-15H2,1-2H3/t19-/m1/s1
InChIKeyIEQHNFBVHKSBJT-LJQANCHMSA-N
MW333.44 g/mol
LogP3.57
Rot. Bonds4

About (5S)-5-benzhydryl-4-isocyano-1-propan-2-ylpiperazin-2-one

(5S)-5-benzhydryl-4-isocyano-1-propan-2-ylpiperazin-2-one (PubChem CID 140875568) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is (5S)-5-benzhydryl-4-isocyano-1-propan-2-ylpiperazin-2-one.

Molecular Properties

Compound Name(5S)-5-benzhydryl-4-isocyano-1-propan-2-ylpiperazin-2-one
PubChem CID140875568
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name(5S)-5-benzhydryl-4-isocyano-1-propan-2-ylpiperazin-2-one
SMILES[C-]#[N+]N1CC(=O)N(C(C)C)C[C@@H]1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H23N3O/c1-16(2)23-14-19(24(22-3)15-20(23)25)21(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,16,19,21H,14-15H2,1-2H3/t19-/m1/s1
InChIKeyIEQHNFBVHKSBJT-LJQANCHMSA-N
XLogP3.57
TPSA27.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (5S)-5-benzhydryl-4-isocyano-1-propan-2-ylpiperazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-benzhydryl-5-oxo-4-propan-2-ylpiperazine-1-carbonitrile
CID 129079872
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
(4R)-4-(cyclobutanecarbonyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 21087447
8-benzhydryl-3,4-dihydroxy-6-(1,1,1-trifluoropropan-2-yl)-7,8-dihydro-3H-pyrazino[1,2-b]pyridazin-5-one
CID 146190353
4-(1-phenylethyl)-1-propan-2-ylimidazolidin-2-one
CID 176750424
N-(2-hydroxy-2-phenylethyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 43427845
(3S)-2-[(3S)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 129414568
4-(4-benzoylpiperazine-1-carbonyl)-1-propan-2-ylpyrrolidin-2-one
CID 110346177

Frequently Asked Questions

What is the IUPAC name of (5S)-5-benzhydryl-4-isocyano-1-propan-2-ylpiperazin-2-one?
The IUPAC name of (5S)-5-benzhydryl-4-isocyano-1-propan-2-ylpiperazin-2-one (CID 140875568) is (5S)-5-benzhydryl-4-isocyano-1-propan-2-ylpiperazin-2-one.
What is the SMILES notation for (5S)-5-benzhydryl-4-isocyano-1-propan-2-ylpiperazin-2-one?
The canonical SMILES for (5S)-5-benzhydryl-4-isocyano-1-propan-2-ylpiperazin-2-one is [C-]#[N+]N1CC(=O)N(C(C)C)C[C@@H]1C(c1ccccc1)c1ccccc1.
What is the InChIKey of (5S)-5-benzhydryl-4-isocyano-1-propan-2-ylpiperazin-2-one?
The InChIKey is IEQHNFBVHKSBJT-LJQANCHMSA-N. The full InChI is InChI=1S/C21H23N3O/c1-16(2)23-14-19(24(22-3)15-20(23)25)21(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,16,19,21H,14-15H2,1-2H3/t19-/m1/s1.
What are the key properties of (5S)-5-benzhydryl-4-isocyano-1-propan-2-ylpiperazin-2-one?
(5S)-5-benzhydryl-4-isocyano-1-propan-2-ylpiperazin-2-one has a molecular weight of 333.44 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-benzhydryl-4-isocyano-1-propan-2-ylpiperazin-2-one is sourced from PubChem (CID 140875568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).