3-(2-methylphenyl)-5-[(1-pyridin-3-ylsulfonylpiperidin-3-yl)methyl]-1,2,4-oxadiazole

C20H22N4O3S — CID 86265984

IUPAC3-(2-methylphenyl)-5-[(1-pyridin-3-ylsulfonylpiperidin-3-yl)methyl]-1,2,4-oxadiazole
SMILESCc1ccccc1-c1noc(CC2CCCN(S(=O)(=O)c3cccnc3)C2)n1
InChIInChI=1S/C20H22N4O3S/c1-15-6-2-3-9-18(15)20-22-19(27-23-20)12-16-7-5-11-24(14-16)28(25,26)17-8-4-10-21-13-17/h2-4,6,8-10,13,16H,5,7,11-12,14H2,1H3
InChIKeyZVGRHZGGDUAYCP-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.08
Rot. Bonds5

About 3-(2-methylphenyl)-5-[(1-pyridin-3-ylsulfonylpiperidin-3-yl)methyl]-1,2,4-oxadiazole

3-(2-methylphenyl)-5-[(1-pyridin-3-ylsulfonylpiperidin-3-yl)methyl]-1,2,4-oxadiazole (PubChem CID 86265984) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 3-(2-methylphenyl)-5-[(1-pyridin-3-ylsulfonylpiperidin-3-yl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2-methylphenyl)-5-[(1-pyridin-3-ylsulfonylpiperidin-3-yl)methyl]-1,2,4-oxadiazole
PubChem CID86265984
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name3-(2-methylphenyl)-5-[(1-pyridin-3-ylsulfonylpiperidin-3-yl)methyl]-1,2,4-oxadiazole
SMILESCc1ccccc1-c1noc(CC2CCCN(S(=O)(=O)c3cccnc3)C2)n1
InChIInChI=1S/C20H22N4O3S/c1-15-6-2-3-9-18(15)20-22-19(27-23-20)12-16-7-5-11-24(14-16)28(25,26)17-8-4-10-21-13-17/h2-4,6,8-10,13,16H,5,7,11-12,14H2,1H3
InChIKeyZVGRHZGGDUAYCP-UHFFFAOYSA-N
XLogP3.08
TPSA89.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-methylphenyl)-5-[(1-pyrrolidin-1-ylsulfonylpiperidin-3-yl)methyl]-1,2,4-oxadiazole
CID 90642118
3-cyclopropyl-5-[[(3S)-1-pyridin-3-ylsulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole
CID 99993043
5-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-3-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 86265991
5-[[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 90642089
5-[[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 90642122
5-[[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 90642090
3-(2-fluorophenyl)-5-[[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole
CID 90641361
1-[3-[(3S)-3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]sulfonylphenyl]ethanone
CID 99992488
[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-pyrimidin-2-ylmethanone
CID 90642014
5-[[1-(3,5-difluorophenyl)sulfonylpiperidin-3-yl]methyl]-3-pyrazin-2-yl-1,2,4-oxadiazole
CID 90642450
5-[[1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]methyl]-3-pyrazin-2-yl-1,2,4-oxadiazole
CID 90642426
5-[[1-(2-ethoxyphenyl)sulfonylpiperidin-3-yl]methyl]-3-pyrazin-2-yl-1,2,4-oxadiazole
CID 90642441

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-5-[(1-pyridin-3-ylsulfonylpiperidin-3-yl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(2-methylphenyl)-5-[(1-pyridin-3-ylsulfonylpiperidin-3-yl)methyl]-1,2,4-oxadiazole (CID 86265984) is 3-(2-methylphenyl)-5-[(1-pyridin-3-ylsulfonylpiperidin-3-yl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2-methylphenyl)-5-[(1-pyridin-3-ylsulfonylpiperidin-3-yl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(2-methylphenyl)-5-[(1-pyridin-3-ylsulfonylpiperidin-3-yl)methyl]-1,2,4-oxadiazole is Cc1ccccc1-c1noc(CC2CCCN(S(=O)(=O)c3cccnc3)C2)n1.
What is the InChIKey of 3-(2-methylphenyl)-5-[(1-pyridin-3-ylsulfonylpiperidin-3-yl)methyl]-1,2,4-oxadiazole?
The InChIKey is ZVGRHZGGDUAYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-15-6-2-3-9-18(15)20-22-19(27-23-20)12-16-7-5-11-24(14-16)28(25,26)17-8-4-10-21-13-17/h2-4,6,8-10,13,16H,5,7,11-12,14H2,1H3.
What are the key properties of 3-(2-methylphenyl)-5-[(1-pyridin-3-ylsulfonylpiperidin-3-yl)methyl]-1,2,4-oxadiazole?
3-(2-methylphenyl)-5-[(1-pyridin-3-ylsulfonylpiperidin-3-yl)methyl]-1,2,4-oxadiazole has a molecular weight of 398.49 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-5-[(1-pyridin-3-ylsulfonylpiperidin-3-yl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 86265984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).