4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methylsulfanylphenyl)piperidine-1-carboxamide

C21H21ClN4O2S — CID 46296092

IUPAC4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methylsulfanylphenyl)piperidine-1-carboxamide
SMILESCSc1cccc(NC(=O)N2CCC(c3nc(-c4ccccc4Cl)no3)CC2)c1
InChIInChI=1S/C21H21ClN4O2S/c1-29-16-6-4-5-15(13-16)23-21(27)26-11-9-14(10-12-26)20-24-19(25-28-20)17-7-2-3-8-18(17)22/h2-8,13-14H,9-12H2,1H3,(H,23,27)
InChIKeyUSSDICCBKIPTQM-UHFFFAOYSA-N
MW428.95 g/mol
LogP5.52
Rot. Bonds4

About 4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methylsulfanylphenyl)piperidine-1-carboxamide

4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methylsulfanylphenyl)piperidine-1-carboxamide (PubChem CID 46296092) has the molecular formula C21H21ClN4O2S and a molecular weight of 428.95 g/mol. Its IUPAC name is 4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methylsulfanylphenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methylsulfanylphenyl)piperidine-1-carboxamide
PubChem CID46296092
Molecular FormulaC21H21ClN4O2S
Molecular Weight428.95 g/mol
Exact Mass428.11
IUPAC Name4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methylsulfanylphenyl)piperidine-1-carboxamide
SMILESCSc1cccc(NC(=O)N2CCC(c3nc(-c4ccccc4Cl)no3)CC2)c1
InChIInChI=1S/C21H21ClN4O2S/c1-29-16-6-4-5-15(13-16)23-21(27)26-11-9-14(10-12-26)20-24-19(25-28-20)17-7-2-3-8-18(17)22/h2-8,13-14H,9-12H2,1H3,(H,23,27)
InChIKeyUSSDICCBKIPTQM-UHFFFAOYSA-N
XLogP5.52
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.95
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 50769336
1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide
CID 38153714
N-(3-chloro-4-fluorophenyl)-4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 3347014
1-[4-[3-(3-chloro-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 136531424
[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(furan-2-yl)methanone
CID 648228
N-(3-chloro-4-methylphenyl)-4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 5161033
N-(2-chlorophenyl)-4-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 44629230
4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-ol
CID 63346190
N-(3,5-dimethylphenyl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 50769376
N-(2,4-dichlorophenyl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
CID 5207523
5-[1-[(3-methylsulfanylphenyl)carbamoyl]piperidin-4-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46376550
N-(4-fluorophenyl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 50769479

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methylsulfanylphenyl)piperidine-1-carboxamide?
The IUPAC name of 4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methylsulfanylphenyl)piperidine-1-carboxamide (CID 46296092) is 4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methylsulfanylphenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methylsulfanylphenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methylsulfanylphenyl)piperidine-1-carboxamide is CSc1cccc(NC(=O)N2CCC(c3nc(-c4ccccc4Cl)no3)CC2)c1.
What is the InChIKey of 4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methylsulfanylphenyl)piperidine-1-carboxamide?
The InChIKey is USSDICCBKIPTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2S/c1-29-16-6-4-5-15(13-16)23-21(27)26-11-9-14(10-12-26)20-24-19(25-28-20)17-7-2-3-8-18(17)22/h2-8,13-14H,9-12H2,1H3,(H,23,27).
What are the key properties of 4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methylsulfanylphenyl)piperidine-1-carboxamide?
4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methylsulfanylphenyl)piperidine-1-carboxamide has a molecular weight of 428.95 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methylsulfanylphenyl)piperidine-1-carboxamide is sourced from PubChem (CID 46296092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).