6-acetyl-3-[(E)-4-(4-cyclohexylpiperazin-1-yl)but-2-enyl]-1,3-benzoxazol-2-one

C23H31N3O3 — CID 59630104

IUPAC6-acetyl-3-[(E)-4-(4-cyclohexylpiperazin-1-yl)but-2-enyl]-1,3-benzoxazol-2-one
SMILESCC(=O)c1ccc2c(c1)oc(=O)n2C/C=C/CN1CCN(C2CCCCC2)CC1
InChIInChI=1S/C23H31N3O3/c1-18(27)19-9-10-21-22(17-19)29-23(28)26(21)12-6-5-11-24-13-15-25(16-14-24)20-7-3-2-4-8-20/h5-6,9-10,17,20H,2-4,7-8,11-16H2,1H3/b6-5+
InChIKeyQTXROIYHFXGFOW-AATRIKPKSA-N
MW397.52 g/mol
LogP3.30
Rot. Bonds6

About 6-acetyl-3-[(E)-4-(4-cyclohexylpiperazin-1-yl)but-2-enyl]-1,3-benzoxazol-2-one

6-acetyl-3-[(E)-4-(4-cyclohexylpiperazin-1-yl)but-2-enyl]-1,3-benzoxazol-2-one (PubChem CID 59630104) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is 6-acetyl-3-[(E)-4-(4-cyclohexylpiperazin-1-yl)but-2-enyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-acetyl-3-[(E)-4-(4-cyclohexylpiperazin-1-yl)but-2-enyl]-1,3-benzoxazol-2-one
PubChem CID59630104
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name6-acetyl-3-[(E)-4-(4-cyclohexylpiperazin-1-yl)but-2-enyl]-1,3-benzoxazol-2-one
SMILESCC(=O)c1ccc2c(c1)oc(=O)n2C/C=C/CN1CCN(C2CCCCC2)CC1
InChIInChI=1S/C23H31N3O3/c1-18(27)19-9-10-21-22(17-19)29-23(28)26(21)12-6-5-11-24-13-15-25(16-14-24)20-7-3-2-4-8-20/h5-6,9-10,17,20H,2-4,7-8,11-16H2,1H3/b6-5+
InChIKeyQTXROIYHFXGFOW-AATRIKPKSA-N
XLogP3.30
TPSA58.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-acetyl-3-[(E)-4-(4-cyclohexylpiperazin-1-yl)but-2-enyl]-1,3-benzoxazol-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

6-acetyl-3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one
CID 59630044
6-acetyl-3-[(E)-4-[4-(4-methylphenyl)piperazin-1-yl]but-2-enyl]-1,3-benzoxazol-2-one
CID 143767707
3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-6-methoxy-1,3-benzoxazol-2-one
CID 59630099
2-[(6-acetyl-2-oxo-1,3-benzoxazol-3-yl)methyl]benzoic acid
CID 94723457
6-(cyclohexanecarbonyl)-3-propyl-1,3-benzoxazol-2-one
CID 62299889
6-acetyl-3-[4-(4-pyridin-4-ylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one
CID 59630071
6-benzoyl-3-(piperidin-1-ylmethyl)-1,3-benzoxazol-2-one
CID 3062964
propyl 2-[6-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-oxo-1,3-benzoxazol-3-yl]acetate
CID 53051998
6-acetyl-3-[4-[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
CID 59630021
6-(cyclohexanecarbonyl)-3-methyl-1,3-benzoxazol-2-one
CID 11184510
[4-[3-(4-cyclohexylpiperazin-1-yl)prop-1-enyl]-2-methoxyphenyl] acetate
CID 4665142
1-[4-(4-cyclopentylpiperazin-1-yl)phenyl]ethanone
CID 10149338

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-3-[(E)-4-(4-cyclohexylpiperazin-1-yl)but-2-enyl]-1,3-benzoxazol-2-one?
The IUPAC name of 6-acetyl-3-[(E)-4-(4-cyclohexylpiperazin-1-yl)but-2-enyl]-1,3-benzoxazol-2-one (CID 59630104) is 6-acetyl-3-[(E)-4-(4-cyclohexylpiperazin-1-yl)but-2-enyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-acetyl-3-[(E)-4-(4-cyclohexylpiperazin-1-yl)but-2-enyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 6-acetyl-3-[(E)-4-(4-cyclohexylpiperazin-1-yl)but-2-enyl]-1,3-benzoxazol-2-one is CC(=O)c1ccc2c(c1)oc(=O)n2C/C=C/CN1CCN(C2CCCCC2)CC1.
What is the InChIKey of 6-acetyl-3-[(E)-4-(4-cyclohexylpiperazin-1-yl)but-2-enyl]-1,3-benzoxazol-2-one?
The InChIKey is QTXROIYHFXGFOW-AATRIKPKSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-18(27)19-9-10-21-22(17-19)29-23(28)26(21)12-6-5-11-24-13-15-25(16-14-24)20-7-3-2-4-8-20/h5-6,9-10,17,20H,2-4,7-8,11-16H2,1H3/b6-5+.
What are the key properties of 6-acetyl-3-[(E)-4-(4-cyclohexylpiperazin-1-yl)but-2-enyl]-1,3-benzoxazol-2-one?
6-acetyl-3-[(E)-4-(4-cyclohexylpiperazin-1-yl)but-2-enyl]-1,3-benzoxazol-2-one has a molecular weight of 397.52 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-3-[(E)-4-(4-cyclohexylpiperazin-1-yl)but-2-enyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 59630104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).