4-[[4-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]piperazin-1-yl]methyl]benzonitrile

C22H21ClN4O — CID 8681785

IUPAC4-[[4-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCN(Cc3ncc(-c4ccc(Cl)cc4)o3)CC2)cc1
InChIInChI=1S/C22H21ClN4O/c23-20-7-5-19(6-8-20)21-14-25-22(28-21)16-27-11-9-26(10-12-27)15-18-3-1-17(13-24)2-4-18/h1-8,14H,9-12,15-16H2
InChIKeyRFQSPCRTRRKMAQ-UHFFFAOYSA-N
MW392.89 g/mol
LogP4.18
Rot. Bonds5

About 4-[[4-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]piperazin-1-yl]methyl]benzonitrile

4-[[4-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]piperazin-1-yl]methyl]benzonitrile (PubChem CID 8681785) has the molecular formula C22H21ClN4O and a molecular weight of 392.89 g/mol. Its IUPAC name is 4-[[4-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]piperazin-1-yl]methyl]benzonitrile
PubChem CID8681785
Molecular FormulaC22H21ClN4O
Molecular Weight392.89 g/mol
Exact Mass392.14
IUPAC Name4-[[4-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCN(Cc3ncc(-c4ccc(Cl)cc4)o3)CC2)cc1
InChIInChI=1S/C22H21ClN4O/c23-20-7-5-19(6-8-20)21-14-25-22(28-21)16-27-11-9-26(10-12-27)15-18-3-1-17(13-24)2-4-18/h1-8,14H,9-12,15-16H2
InChIKeyRFQSPCRTRRKMAQ-UHFFFAOYSA-N
XLogP4.18
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[[4-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]piperazin-1-yl]methyl]benzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]piperazin-1-yl]methyl]benzonitrile (CID 8681785) is 4-[[4-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]piperazin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCN(Cc3ncc(-c4ccc(Cl)cc4)o3)CC2)cc1.
What is the InChIKey of 4-[[4-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]piperazin-1-yl]methyl]benzonitrile?
The InChIKey is RFQSPCRTRRKMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O/c23-20-7-5-19(6-8-20)21-14-25-22(28-21)16-27-11-9-26(10-12-27)15-18-3-1-17(13-24)2-4-18/h1-8,14H,9-12,15-16H2.
What are the key properties of 4-[[4-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]piperazin-1-yl]methyl]benzonitrile?
4-[[4-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]piperazin-1-yl]methyl]benzonitrile has a molecular weight of 392.89 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 8681785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).