4-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]-3-ethylpiperazin-2-one

C21H20ClN3O3 — CID 24819600

IUPAC4-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]-3-ethylpiperazin-2-one
SMILESCCC1C(=O)NCCN1C(=O)c1ccc2nc(Cc3cccc(Cl)c3)oc2c1
InChIInChI=1S/C21H20ClN3O3/c1-2-17-20(26)23-8-9-25(17)21(27)14-6-7-16-18(12-14)28-19(24-16)11-13-4-3-5-15(22)10-13/h3-7,10,12,17H,2,8-9,11H2,1H3,(H,23,26)
InChIKeyYLQDVGMTRUAYQF-UHFFFAOYSA-N
MW397.86 g/mol
LogP3.42
Rot. Bonds4

About 4-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]-3-ethylpiperazin-2-one

4-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]-3-ethylpiperazin-2-one (PubChem CID 24819600) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is 4-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]-3-ethylpiperazin-2-one.

Molecular Properties

Compound Name4-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]-3-ethylpiperazin-2-one
PubChem CID24819600
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC Name4-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]-3-ethylpiperazin-2-one
SMILESCCC1C(=O)NCCN1C(=O)c1ccc2nc(Cc3cccc(Cl)c3)oc2c1
InChIInChI=1S/C21H20ClN3O3/c1-2-17-20(26)23-8-9-25(17)21(27)14-6-7-16-18(12-14)28-19(24-16)11-13-4-3-5-15(22)10-13/h3-7,10,12,17H,2,8-9,11H2,1H3,(H,23,26)
InChIKeyYLQDVGMTRUAYQF-UHFFFAOYSA-N
XLogP3.42
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]-3-ethylpiperazin-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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]-3-ethylpiperazin-2-one?
The IUPAC name of 4-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]-3-ethylpiperazin-2-one (CID 24819600) is 4-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]-3-ethylpiperazin-2-one.
What is the SMILES notation for 4-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]-3-ethylpiperazin-2-one?
The canonical SMILES for 4-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]-3-ethylpiperazin-2-one is CCC1C(=O)NCCN1C(=O)c1ccc2nc(Cc3cccc(Cl)c3)oc2c1.
What is the InChIKey of 4-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]-3-ethylpiperazin-2-one?
The InChIKey is YLQDVGMTRUAYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c1-2-17-20(26)23-8-9-25(17)21(27)14-6-7-16-18(12-14)28-19(24-16)11-13-4-3-5-15(22)10-13/h3-7,10,12,17H,2,8-9,11H2,1H3,(H,23,26).
What are the key properties of 4-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]-3-ethylpiperazin-2-one?
4-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]-3-ethylpiperazin-2-one has a molecular weight of 397.86 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]-3-ethylpiperazin-2-one is sourced from PubChem (CID 24819600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).