2-benzyl-5-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile

C21H19ClN4O — CID 663537

IUPAC2-benzyl-5-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(Cc2ccccc2)oc1N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H19ClN4O/c22-17-7-4-8-18(14-17)25-9-11-26(12-10-25)21-19(15-23)24-20(27-21)13-16-5-2-1-3-6-16/h1-8,14H,9-13H2
InChIKeyIDWJLPJYDALRAM-UHFFFAOYSA-N
MW378.86 g/mol
LogP4.12
Rot. Bonds4

About 2-benzyl-5-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile

2-benzyl-5-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile (PubChem CID 663537) has the molecular formula C21H19ClN4O and a molecular weight of 378.86 g/mol. Its IUPAC name is 2-benzyl-5-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-benzyl-5-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
PubChem CID663537
Molecular FormulaC21H19ClN4O
Molecular Weight378.86 g/mol
Exact Mass378.12
IUPAC Name2-benzyl-5-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(Cc2ccccc2)oc1N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H19ClN4O/c22-17-7-4-8-18(14-17)25-9-11-26(12-10-25)21-19(15-23)24-20(27-21)13-16-5-2-1-3-6-16/h1-8,14H,9-13H2
InChIKeyIDWJLPJYDALRAM-UHFFFAOYSA-N
XLogP4.12
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-benzyl-5-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile (CID 663537) is 2-benzyl-5-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-benzyl-5-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-benzyl-5-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile is N#Cc1nc(Cc2ccccc2)oc1N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 2-benzyl-5-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The InChIKey is IDWJLPJYDALRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O/c22-17-7-4-8-18(14-17)25-9-11-26(12-10-25)21-19(15-23)24-20(27-21)13-16-5-2-1-3-6-16/h1-8,14H,9-13H2.
What are the key properties of 2-benzyl-5-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
2-benzyl-5-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile has a molecular weight of 378.86 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 663537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).