1-(azepan-1-yl)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

C17H20ClN3O2 — CID 9036823

IUPAC1-(azepan-1-yl)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
SMILESO=C(CCc1nc(-c2ccc(Cl)cc2)no1)N1CCCCCC1
InChIInChI=1S/C17H20ClN3O2/c18-14-7-5-13(6-8-14)17-19-15(23-20-17)9-10-16(22)21-11-3-1-2-4-12-21/h5-8H,1-4,9-12H2
InChIKeyXKEPYRVIFVUPOI-UHFFFAOYSA-N
MW333.82 g/mol
LogP3.73
Rot. Bonds4

About 1-(azepan-1-yl)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

1-(azepan-1-yl)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one (PubChem CID 9036823) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
PubChem CID9036823
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC Name1-(azepan-1-yl)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
SMILESO=C(CCc1nc(-c2ccc(Cl)cc2)no1)N1CCCCCC1
InChIInChI=1S/C17H20ClN3O2/c18-14-7-5-13(6-8-14)17-19-15(23-20-17)9-10-16(22)21-11-3-1-2-4-12-21/h5-8H,1-4,9-12H2
InChIKeyXKEPYRVIFVUPOI-UHFFFAOYSA-N
XLogP3.73
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(azepan-1-yl)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-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

3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(1,4-diazepan-1-yl)propan-1-one
CID 119414725
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-oxo-3-piperidin-1-ylpropyl)propanamide
CID 55803402
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylpiperidin-1-yl)propan-1-one
CID 3593646
1-(3-aminopiperidin-1-yl)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 119377763
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(3,5-dimethylpiperidin-1-yl)propan-1-one
CID 51218802
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one
CID 9255728
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylbutan-1-one
CID 119400800
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119543211
4-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]morpholine-2-carboxylic acid
CID 119239254
2-[4-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperazin-1-yl]-N-ethylacetamide
CID 55566501
1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 35616188
1-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]piperidine-4-carboxamide
CID 46429860

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one (CID 9036823) is 1-(azepan-1-yl)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one is O=C(CCc1nc(-c2ccc(Cl)cc2)no1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The InChIKey is XKEPYRVIFVUPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2/c18-14-7-5-13(6-8-14)17-19-15(23-20-17)9-10-16(22)21-11-3-1-2-4-12-21/h5-8H,1-4,9-12H2.
What are the key properties of 1-(azepan-1-yl)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
1-(azepan-1-yl)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one has a molecular weight of 333.82 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one is sourced from PubChem (CID 9036823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).