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

C22H23ClN4O3 — CID 52998847

IUPAC2-(4-chloro-2-methylphenoxy)-1-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]ethanone
SMILESCc1nc(-c2ccc(N3CCN(C(=O)COc4ccc(Cl)cc4C)CC3)cc2)no1
InChIInChI=1S/C22H23ClN4O3/c1-15-13-18(23)5-8-20(15)29-14-21(28)27-11-9-26(10-12-27)19-6-3-17(4-7-19)22-24-16(2)30-25-22/h3-8,13H,9-12,14H2,1-2H3
InChIKeyAWCHWFLDVAZBDU-UHFFFAOYSA-N
MW426.90 g/mol
LogP3.73
Rot. Bonds5

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

2-(4-chloro-2-methylphenoxy)-1-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]ethanone (PubChem CID 52998847) has the molecular formula C22H23ClN4O3 and a molecular weight of 426.90 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)-1-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenoxy)-1-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]ethanone
PubChem CID52998847
Molecular FormulaC22H23ClN4O3
Molecular Weight426.90 g/mol
Exact Mass426.15
IUPAC Name2-(4-chloro-2-methylphenoxy)-1-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]ethanone
SMILESCc1nc(-c2ccc(N3CCN(C(=O)COc4ccc(Cl)cc4C)CC3)cc2)no1
InChIInChI=1S/C22H23ClN4O3/c1-15-13-18(23)5-8-20(15)29-14-21(28)27-11-9-26(10-12-27)19-6-3-17(4-7-19)22-24-16(2)30-25-22/h3-8,13H,9-12,14H2,1-2H3
InChIKeyAWCHWFLDVAZBDU-UHFFFAOYSA-N
XLogP3.73
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-chlorophenoxy)-1-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]ethanone
CID 52998844
2-(4-chloro-2-methylphenoxy)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 18120423
[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 53064590
(2R)-2-(3-chlorophenoxy)-1-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]propan-1-one
CID 93071972
2-(3-methoxyphenyl)-1-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]ethanone
CID 53041871
2-(3-fluorophenyl)-1-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]ethanone
CID 53033532
2-(4-chloro-2-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79403806
[4-(4-acetylpiperazin-1-yl)phenyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 8867891
1-[2-(4-chloro-2-methylphenoxy)acetyl]piperidine-4-carboxylic acid
CID 9156731
2-(2,4-dimethylphenoxy)-1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone
CID 78777639
N-[2-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 53005791
[4-(2,5-dimethylpyrrol-1-yl)phenyl]-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]methanone
CID 53041886

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenoxy)-1-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chloro-2-methylphenoxy)-1-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]ethanone (CID 52998847) is 2-(4-chloro-2-methylphenoxy)-1-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chloro-2-methylphenoxy)-1-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chloro-2-methylphenoxy)-1-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]ethanone is Cc1nc(-c2ccc(N3CCN(C(=O)COc4ccc(Cl)cc4C)CC3)cc2)no1.
What is the InChIKey of 2-(4-chloro-2-methylphenoxy)-1-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]ethanone?
The InChIKey is AWCHWFLDVAZBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3/c1-15-13-18(23)5-8-20(15)29-14-21(28)27-11-9-26(10-12-27)19-6-3-17(4-7-19)22-24-16(2)30-25-22/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of 2-(4-chloro-2-methylphenoxy)-1-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]ethanone?
2-(4-chloro-2-methylphenoxy)-1-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]ethanone has a molecular weight of 426.90 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenoxy)-1-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 52998847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).