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

C22H22ClN3O3 — CID 53121768

IUPAC2-(3-chloro-4-methoxyphenyl)-1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCC(c3noc(-c4ccccc4)n3)CC2)cc1Cl
InChIInChI=1S/C22H22ClN3O3/c1-28-19-8-7-15(13-18(19)23)14-20(27)26-11-9-16(10-12-26)21-24-22(29-25-21)17-5-3-2-4-6-17/h2-8,13,16H,9-12,14H2,1H3
InChIKeyQGFHBVAHNOZIJX-UHFFFAOYSA-N
MW411.89 g/mol
LogP4.35
Rot. Bonds5

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

2-(3-chloro-4-methoxyphenyl)-1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]ethanone (PubChem CID 53121768) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxyphenyl)-1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-chloro-4-methoxyphenyl)-1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]ethanone
PubChem CID53121768
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC Name2-(3-chloro-4-methoxyphenyl)-1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCC(c3noc(-c4ccccc4)n3)CC2)cc1Cl
InChIInChI=1S/C22H22ClN3O3/c1-28-19-8-7-15(13-18(19)23)14-20(27)26-11-9-16(10-12-26)21-24-22(29-25-21)17-5-3-2-4-6-17/h2-8,13,16H,9-12,14H2,1H3
InChIKeyQGFHBVAHNOZIJX-UHFFFAOYSA-N
XLogP4.35
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-chloro-4-methoxyphenyl)-1-[4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]ethanone
CID 53121898
2-(3-methoxyphenyl)-1-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]ethanone
CID 53121815
1-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 53121854
3-[1-[2-(3-chloro-4-methoxyphenyl)acetyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 91890655
2-(3,5-dimethoxyphenyl)-1-[4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]ethanone
CID 53121795
2-(3-chloro-4-methoxyphenyl)-1-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
CID 91916617
3-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 53130639
2-(3-chloro-4-methoxyphenyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 110767057
1-(azepan-1-yl)-2-(3-chloro-4-methoxyphenyl)ethanone
CID 110767076
2-[1-[2-(3-chloro-4-methoxyphenyl)acetyl]piperidin-4-yl]-N,N,5-trimethyl-1,3-oxazole-4-carboxamide
CID 53168352
2-(3-chloro-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 110767033
(4R)-1-(4-methoxyphenyl)-4-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 92896437

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxyphenyl)-1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(3-chloro-4-methoxyphenyl)-1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]ethanone (CID 53121768) is 2-(3-chloro-4-methoxyphenyl)-1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-chloro-4-methoxyphenyl)-1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3-chloro-4-methoxyphenyl)-1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]ethanone is COc1ccc(CC(=O)N2CCC(c3noc(-c4ccccc4)n3)CC2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methoxyphenyl)-1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]ethanone?
The InChIKey is QGFHBVAHNOZIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c1-28-19-8-7-15(13-18(19)23)14-20(27)26-11-9-16(10-12-26)21-24-22(29-25-21)17-5-3-2-4-6-17/h2-8,13,16H,9-12,14H2,1H3.
What are the key properties of 2-(3-chloro-4-methoxyphenyl)-1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]ethanone?
2-(3-chloro-4-methoxyphenyl)-1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]ethanone has a molecular weight of 411.89 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxyphenyl)-1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 53121768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).