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

C22H23ClN4O3 — CID 100757856

IUPAC3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
SMILESCOc1ccc(N2CCN(C(=O)CCc3nc(-c4ccccc4Cl)no3)CC2)cc1
InChIInChI=1S/C22H23ClN4O3/c1-29-17-8-6-16(7-9-17)26-12-14-27(15-13-26)21(28)11-10-20-24-22(25-30-20)18-4-2-3-5-19(18)23/h2-9H,10-15H2,1H3
InChIKeyNEYFBKXWJCAMTJ-UHFFFAOYSA-N
MW426.90 g/mol
LogP3.68
Rot. Bonds6

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

3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one (PubChem CID 100757856) has the molecular formula C22H23ClN4O3 and a molecular weight of 426.90 g/mol. Its IUPAC name is 3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
PubChem CID100757856
Molecular FormulaC22H23ClN4O3
Molecular Weight426.90 g/mol
Exact Mass426.15
IUPAC Name3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
SMILESCOc1ccc(N2CCN(C(=O)CCc3nc(-c4ccccc4Cl)no3)CC2)cc1
InChIInChI=1S/C22H23ClN4O3/c1-29-17-8-6-16(7-9-17)26-12-14-27(15-13-26)21(28)11-10-20-24-22(25-30-20)18-4-2-3-5-19(18)23/h2-9H,10-15H2,1H3
InChIKeyNEYFBKXWJCAMTJ-UHFFFAOYSA-N
XLogP3.68
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(4-methoxyphenyl)piperazin-1-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-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 110330791
3-(2-chlorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 78775420
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[3-(4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 50832070
3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-morpholin-4-ylpropan-1-one
CID 3721998
3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 100762680
3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 3747520
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 9303326
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 50759778
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]propan-1-one
CID 55636567
3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 5130333
1-[4-(2-chlorophenyl)piperazin-1-yl]-3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 16619150
1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 55660608

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one (CID 100757856) is 3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one is COc1ccc(N2CCN(C(=O)CCc3nc(-c4ccccc4Cl)no3)CC2)cc1.
What is the InChIKey of 3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one?
The InChIKey is NEYFBKXWJCAMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3/c1-29-17-8-6-16(7-9-17)26-12-14-27(15-13-26)21(28)11-10-20-24-22(25-30-20)18-4-2-3-5-19(18)23/h2-9H,10-15H2,1H3.
What are the key properties of 3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one?
3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 426.90 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 100757856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).