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

C21H23N3O3S — CID 22424714

IUPAC3-(4-methylphenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(C3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)n2)cc1
InChIInChI=1S/C21H23N3O3S/c1-15-5-9-17(10-6-15)20-22-21(27-23-20)18-4-3-13-24(14-18)28(25,26)19-11-7-16(2)8-12-19/h5-12,18H,3-4,13-14H2,1-2H3
InChIKeyYHZHZWCIELLGAO-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.92
Rot. Bonds4

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

3-(4-methylphenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole (PubChem CID 22424714) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
PubChem CID22424714
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name3-(4-methylphenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(C3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)n2)cc1
InChIInChI=1S/C21H23N3O3S/c1-15-5-9-17(10-6-15)20-22-21(27-23-20)18-4-3-13-24(14-18)28(25,26)19-11-7-16(2)8-12-19/h5-12,18H,3-4,13-14H2,1-2H3
InChIKeyYHZHZWCIELLGAO-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

5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-3-phenyl-1,2,4-oxadiazole
CID 46350393
5-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 1456687
5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole
CID 53112505
3-(4-fluorophenyl)-5-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 1453941
5-[1-(benzenesulfonyl)piperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 3225890
5-[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-3-pyridin-2-yl-1,2,4-oxadiazole
CID 92751621
3-(4-fluorophenyl)-5-[(3S)-1-(4-propan-2-ylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 92751745
5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-3-pyridin-2-yl-1,2,4-oxadiazole
CID 46350395
3-(4-ethoxy-3-methoxyphenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 46350406
5-[(3R)-1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 1456170
5-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 1456856
5-[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 3226125

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-methylphenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole (CID 22424714) is 3-(4-methylphenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-methylphenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-methylphenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole is Cc1ccc(-c2noc(C3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)n2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole?
The InChIKey is YHZHZWCIELLGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-15-5-9-17(10-6-15)20-22-21(27-23-20)18-4-3-13-24(14-18)28(25,26)19-11-7-16(2)8-12-19/h5-12,18H,3-4,13-14H2,1-2H3.
What are the key properties of 3-(4-methylphenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole?
3-(4-methylphenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-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 3-(4-methylphenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 22424714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).