1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

C24H27ClN4O3 — CID 24584414

IUPAC1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
SMILESCc1ccc(-c2noc(CCC(=O)N3CCN(CCOc4ccccc4Cl)CC3)n2)cc1
InChIInChI=1S/C24H27ClN4O3/c1-18-6-8-19(9-7-18)24-26-22(32-27-24)10-11-23(30)29-14-12-28(13-15-29)16-17-31-21-5-3-2-4-20(21)25/h2-9H,10-17H2,1H3
InChIKeyYKQZPWRWOXIVBY-UHFFFAOYSA-N
MW454.96 g/mol
LogP3.85
Rot. Bonds8

About 1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one (PubChem CID 24584414) has the molecular formula C24H27ClN4O3 and a molecular weight of 454.96 g/mol. Its IUPAC name is 1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
PubChem CID24584414
Molecular FormulaC24H27ClN4O3
Molecular Weight454.96 g/mol
Exact Mass454.18
IUPAC Name1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
SMILESCc1ccc(-c2noc(CCC(=O)N3CCN(CCOc4ccccc4Cl)CC3)n2)cc1
InChIInChI=1S/C24H27ClN4O3/c1-18-6-8-19(9-7-18)24-26-22(32-27-24)10-11-23(30)29-14-12-28(13-15-29)16-17-31-21-5-3-2-4-20(21)25/h2-9H,10-17H2,1H3
InChIKeyYKQZPWRWOXIVBY-UHFFFAOYSA-N
XLogP3.85
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-ethoxyphenoxy)-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butan-1-one
CID 55652220
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]propan-1-one
CID 39191309
1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butan-1-one
CID 55621672
1-(4-methylphenyl)-4-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butane-1,4-dione
CID 55647099
1-[4-(2-chlorophenyl)piperazin-1-yl]-3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 16619150
3-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119839360
3-(4-methylphenyl)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 16625869
1-(azepan-1-yl)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 9036823
1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 134042328
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 100759851
1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 55570462
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-one
CID 134051778

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The IUPAC name of 1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one (CID 24584414) is 1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one.
What is the SMILES notation for 1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The canonical SMILES for 1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one is Cc1ccc(-c2noc(CCC(=O)N3CCN(CCOc4ccccc4Cl)CC3)n2)cc1.
What is the InChIKey of 1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The InChIKey is YKQZPWRWOXIVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O3/c1-18-6-8-19(9-7-18)24-26-22(32-27-24)10-11-23(30)29-14-12-28(13-15-29)16-17-31-21-5-3-2-4-20(21)25/h2-9H,10-17H2,1H3.
What are the key properties of 1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one has a molecular weight of 454.96 g/mol, XLogP of 3.85, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one is sourced from PubChem (CID 24584414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).