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

C24H27ClN4O3 — CID 43056964

IUPAC1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
SMILESCCOc1ccc(-c2noc(CCC(=O)N3CCN(c4cc(Cl)ccc4C)CC3)n2)cc1
InChIInChI=1S/C24H27ClN4O3/c1-3-31-20-8-5-18(6-9-20)24-26-22(32-27-24)10-11-23(30)29-14-12-28(13-15-29)21-16-19(25)7-4-17(21)2/h4-9,16H,3,10-15H2,1-2H3
InChIKeyDIUMNJWOMDMMGB-UHFFFAOYSA-N
MW454.96 g/mol
LogP4.38
Rot. Bonds7

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

1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one (PubChem CID 43056964) has the molecular formula C24H27ClN4O3 and a molecular weight of 454.96 g/mol. Its IUPAC name is 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
PubChem CID43056964
Molecular FormulaC24H27ClN4O3
Molecular Weight454.96 g/mol
Exact Mass454.18
IUPAC Name1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
SMILESCCOc1ccc(-c2noc(CCC(=O)N3CCN(c4cc(Cl)ccc4C)CC3)n2)cc1
InChIInChI=1S/C24H27ClN4O3/c1-3-31-20-8-5-18(6-9-20)24-26-22(32-27-24)10-11-23(30)29-14-12-28(13-15-29)21-16-19(25)7-4-17(21)2/h4-9,16H,3,10-15H2,1-2H3
InChIKeyDIUMNJWOMDMMGB-UHFFFAOYSA-N
XLogP4.38
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanone
CID 50848904
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CID 42596901
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-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 55660608
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]propan-1-one
CID 39191309
(3S)-1-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-3-carboxylic acid
CID 125118228
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CID 55570142
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 120815110
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-phenylpiperidin-1-yl)propan-1-one
CID 39581689
2-[4-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 46472970
1-[4-(2-chlorophenyl)piperazin-1-yl]-3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 16619150
(2S)-4-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]morpholine-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The IUPAC name of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one (CID 43056964) is 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one.
What is the SMILES notation for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The canonical SMILES for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one is CCOc1ccc(-c2noc(CCC(=O)N3CCN(c4cc(Cl)ccc4C)CC3)n2)cc1.
What is the InChIKey of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The InChIKey is DIUMNJWOMDMMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O3/c1-3-31-20-8-5-18(6-9-20)24-26-22(32-27-24)10-11-23(30)29-14-12-28(13-15-29)21-16-19(25)7-4-17(21)2/h4-9,16H,3,10-15H2,1-2H3.
What are the key properties of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one has a molecular weight of 454.96 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one is sourced from PubChem (CID 43056964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).