5-(2-methylphenyl)-3-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole

C21H23N3O3S — CID 53130867

IUPAC5-(2-methylphenyl)-3-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
SMILESCc1cccc(S(=O)(=O)N2CCC(c3noc(-c4ccccc4C)n3)CC2)c1
InChIInChI=1S/C21H23N3O3S/c1-15-6-5-8-18(14-15)28(25,26)24-12-10-17(11-13-24)20-22-21(27-23-20)19-9-4-3-7-16(19)2/h3-9,14,17H,10-13H2,1-2H3
InChIKeyUTBUNVIGIGBRCS-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.92
Rot. Bonds4

About 5-(2-methylphenyl)-3-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole

5-(2-methylphenyl)-3-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole (PubChem CID 53130867) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 5-(2-methylphenyl)-3-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2-methylphenyl)-3-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
PubChem CID53130867
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name5-(2-methylphenyl)-3-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
SMILESCc1cccc(S(=O)(=O)N2CCC(c3noc(-c4ccccc4C)n3)CC2)c1
InChIInChI=1S/C21H23N3O3S/c1-15-6-5-8-18(14-15)28(25,26)24-12-10-17(11-13-24)20-22-21(27-23-20)19-9-4-3-7-16(19)2/h3-9,14,17H,10-13H2,1-2H3
InChIKeyUTBUNVIGIGBRCS-UHFFFAOYSA-N
XLogP3.92
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]-5-(2-methylphenyl)-1,2,4-oxadiazole
CID 53130869
3-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-5-(2-methylphenyl)-1,2,4-oxadiazole
CID 53130859
3-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-5-(3-methylphenyl)-1,2,4-oxadiazole
CID 53130697
5-phenyl-3-[1-(2,4,5-trimethylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
CID 50835869
3-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 53130632
5-(4-fluorophenyl)-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
CID 50835872
5-(4-chlorophenyl)-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
CID 53130663
3-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 53130823
3-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 53130639
1-[4-[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]sulfonylphenyl]ethanone
CID 53130647
2-(3,5-dimethoxyphenyl)-1-[4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]ethanone
CID 53121795
3-[1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-5-phenyl-1,2,4-oxadiazole
CID 119102477

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylphenyl)-3-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole?
The IUPAC name of 5-(2-methylphenyl)-3-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole (CID 53130867) is 5-(2-methylphenyl)-3-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2-methylphenyl)-3-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(2-methylphenyl)-3-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole is Cc1cccc(S(=O)(=O)N2CCC(c3noc(-c4ccccc4C)n3)CC2)c1.
What is the InChIKey of 5-(2-methylphenyl)-3-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole?
The InChIKey is UTBUNVIGIGBRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-15-6-5-8-18(14-15)28(25,26)24-12-10-17(11-13-24)20-22-21(27-23-20)19-9-4-3-7-16(19)2/h3-9,14,17H,10-13H2,1-2H3.
What are the key properties of 5-(2-methylphenyl)-3-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole?
5-(2-methylphenyl)-3-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole has a molecular weight of 397.50 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylphenyl)-3-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 53130867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).