1-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenoxyethanone

C21H20ClN3O3 — CID 5042134

IUPAC1-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCC(c2nc(-c3ccc(Cl)cc3)no2)CC1
InChIInChI=1S/C21H20ClN3O3/c22-17-8-6-15(7-9-17)20-23-21(28-24-20)16-10-12-25(13-11-16)19(26)14-27-18-4-2-1-3-5-18/h1-9,16H,10-14H2
InChIKeyRURJCNATCCUEOD-UHFFFAOYSA-N
MW397.86 g/mol
LogP4.18
Rot. Bonds5

About 1-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenoxyethanone

1-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenoxyethanone (PubChem CID 5042134) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is 1-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
PubChem CID5042134
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC Name1-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCC(c2nc(-c3ccc(Cl)cc3)no2)CC1
InChIInChI=1S/C21H20ClN3O3/c22-17-8-6-15(7-9-17)20-23-21(28-24-20)16-10-12-25(13-11-16)19(26)14-27-18-4-2-1-3-5-18/h1-9,16H,10-14H2
InChIKeyRURJCNATCCUEOD-UHFFFAOYSA-N
XLogP4.18
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenoxy)-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]ethanone
CID 22581258
1-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one
CID 5149726
N-[4-[5-[1-[2-(3-methylphenoxy)acetyl]piperidin-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 53001355
1-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 42760561
2-(4-chlorophenoxy)-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one
CID 86889096
1-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone
CID 91946446
1-[(3R)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-methoxyethanone
CID 812534
1-[4-(4-chlorobenzoyl)piperidin-1-yl]-2-phenoxyethanone
CID 110394316
[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-ethylphenyl)methanone
CID 4668115
N-(2-bromophenyl)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 42760920
[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2,4-dichlorophenyl)methanone
CID 42760543
1-[2-[3-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
CID 68689193

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenoxyethanone (CID 5042134) is 1-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenoxyethanone is O=C(COc1ccccc1)N1CCC(c2nc(-c3ccc(Cl)cc3)no2)CC1.
What is the InChIKey of 1-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenoxyethanone?
The InChIKey is RURJCNATCCUEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c22-17-8-6-15(7-9-17)20-23-21(28-24-20)16-10-12-25(13-11-16)19(26)14-27-18-4-2-1-3-5-18/h1-9,16H,10-14H2.
What are the key properties of 1-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenoxyethanone?
1-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenoxyethanone has a molecular weight of 397.86 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 5042134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).