[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(4-chlorobenzoyl)piperidine-3-carboxylate

C23H22ClN3O5 — CID 42918297

IUPAC[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(4-chlorobenzoyl)piperidine-3-carboxylate
SMILESCOc1ccc(-c2noc(COC(=O)C3CCCN(C(=O)c4ccc(Cl)cc4)C3)n2)cc1
InChIInChI=1S/C23H22ClN3O5/c1-30-19-10-6-15(7-11-19)21-25-20(32-26-21)14-31-23(29)17-3-2-12-27(13-17)22(28)16-4-8-18(24)9-5-16/h4-11,17H,2-3,12-14H2,1H3
InChIKeyQBAVWYLNRWQLHH-UHFFFAOYSA-N
MW455.90 g/mol
LogP3.99
Rot. Bonds6

About [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(4-chlorobenzoyl)piperidine-3-carboxylate

[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(4-chlorobenzoyl)piperidine-3-carboxylate (PubChem CID 42918297) has the molecular formula C23H22ClN3O5 and a molecular weight of 455.90 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(4-chlorobenzoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Name[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(4-chlorobenzoyl)piperidine-3-carboxylate
PubChem CID42918297
Molecular FormulaC23H22ClN3O5
Molecular Weight455.90 g/mol
Exact Mass455.12
IUPAC Name[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(4-chlorobenzoyl)piperidine-3-carboxylate
SMILESCOc1ccc(-c2noc(COC(=O)C3CCCN(C(=O)c4ccc(Cl)cc4)C3)n2)cc1
InChIInChI=1S/C23H22ClN3O5/c1-30-19-10-6-15(7-11-19)21-25-20(32-26-21)14-31-23(29)17-3-2-12-27(13-17)22(28)16-4-8-18(24)9-5-16/h4-11,17H,2-3,12-14H2,1H3
InChIKeyQBAVWYLNRWQLHH-UHFFFAOYSA-N
XLogP3.99
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.90
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(thiophene-2-carbonyl)piperidine-3-carboxylate
CID 55557500
1-O-tert-butyl 3-O-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl] piperidine-1,3-dicarboxylate
CID 55444505
1-O-tert-butyl 3-O-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl] (3S)-piperidine-1,3-dicarboxylate
CID 33083338
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(phenylcarbamoyl)piperidine-3-carboxylate
CID 55426090
ethyl (3R)-1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzoyl]piperidine-3-carboxylate
CID 92887818
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
CID 55936430
ethyl 1-[1-(4-chlorobenzoyl)piperidine-4-carbonyl]piperidine-3-carboxylate
CID 17119264
2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 92687613
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 46519668
[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 1-(4-chlorobenzoyl)piperidine-3-carboxylate
CID 42925531
[1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 43927604
[(3S)-3-(5-ethyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 95221984

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(4-chlorobenzoyl)piperidine-3-carboxylate?
The IUPAC name of [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(4-chlorobenzoyl)piperidine-3-carboxylate (CID 42918297) is [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(4-chlorobenzoyl)piperidine-3-carboxylate.
What is the SMILES notation for [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(4-chlorobenzoyl)piperidine-3-carboxylate?
The canonical SMILES for [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(4-chlorobenzoyl)piperidine-3-carboxylate is COc1ccc(-c2noc(COC(=O)C3CCCN(C(=O)c4ccc(Cl)cc4)C3)n2)cc1.
What is the InChIKey of [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(4-chlorobenzoyl)piperidine-3-carboxylate?
The InChIKey is QBAVWYLNRWQLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O5/c1-30-19-10-6-15(7-11-19)21-25-20(32-26-21)14-31-23(29)17-3-2-12-27(13-17)22(28)16-4-8-18(24)9-5-16/h4-11,17H,2-3,12-14H2,1H3.
What are the key properties of [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(4-chlorobenzoyl)piperidine-3-carboxylate?
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(4-chlorobenzoyl)piperidine-3-carboxylate has a molecular weight of 455.90 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(4-chlorobenzoyl)piperidine-3-carboxylate is sourced from PubChem (CID 42918297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).