1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanone

C21H21ClN4O2 — CID 50848904

IUPAC1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanone
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)Cc2nc(-c3ccccc3)no2)CC1
InChIInChI=1S/C21H21ClN4O2/c1-15-7-8-17(22)13-18(15)25-9-11-26(12-10-25)20(27)14-19-23-21(24-28-19)16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3
InChIKeyQTKFPKOCWYGKKO-UHFFFAOYSA-N
MW396.88 g/mol
LogP3.59
Rot. Bonds4

About 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanone

1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanone (PubChem CID 50848904) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanone.

Molecular Properties

Compound Name1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanone
PubChem CID50848904
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanone
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)Cc2nc(-c3ccccc3)no2)CC1
InChIInChI=1S/C21H21ClN4O2/c1-15-7-8-17(22)13-18(15)25-9-11-26(12-10-25)20(27)14-19-23-21(24-28-19)16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3
InChIKeyQTKFPKOCWYGKKO-UHFFFAOYSA-N
XLogP3.59
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanone with MolForge

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Related Compounds

[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl]methanone
CID 43929175
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 43056964
5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole
CID 9028953
5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazole
CID 46923473
[3-[4-(azepan-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
CID 50827918
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 92672754
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-1-one
CID 42596901
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 50759793
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 1081002
1-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethanone
CID 110608470
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-naphthalen-2-ylmethanone
CID 2097236
1-[4-(2-chlorophenyl)piperazin-1-yl]-3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 16619150

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanone?
The IUPAC name of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanone (CID 50848904) is 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanone.
What is the SMILES notation for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanone?
The canonical SMILES for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanone is Cc1ccc(Cl)cc1N1CCN(C(=O)Cc2nc(-c3ccccc3)no2)CC1.
What is the InChIKey of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanone?
The InChIKey is QTKFPKOCWYGKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-15-7-8-17(22)13-18(15)25-9-11-26(12-10-25)20(27)14-19-23-21(24-28-19)16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3.
What are the key properties of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanone?
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanone has a molecular weight of 396.88 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanone is sourced from PubChem (CID 50848904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).