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

C21H23N3O3S — CID 3545034

IUPAC5-(4-methylphenyl)-3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2nc(C3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)no2)cc1
InChIInChI=1S/C21H23N3O3S/c1-15-5-9-17(10-6-15)21-22-20(23-27-21)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
InChIKeyNXWJYKOQIRPDQB-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.92
Rot. Bonds4

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

5-(4-methylphenyl)-3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole (PubChem CID 3545034) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 5-(4-methylphenyl)-3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(4-methylphenyl)-3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
PubChem CID3545034
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name5-(4-methylphenyl)-3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2nc(C3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)no2)cc1
InChIInChI=1S/C21H23N3O3S/c1-15-5-9-17(10-6-15)21-22-20(23-27-21)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
InChIKeyNXWJYKOQIRPDQB-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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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 5-(4-methylphenyl)-3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole (CID 3545034) is 5-(4-methylphenyl)-3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(4-methylphenyl)-3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(4-methylphenyl)-3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole is Cc1ccc(-c2nc(C3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)no2)cc1.
What is the InChIKey of 5-(4-methylphenyl)-3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole?
The InChIKey is NXWJYKOQIRPDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-15-5-9-17(10-6-15)21-22-20(23-27-21)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 5-(4-methylphenyl)-3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole?
5-(4-methylphenyl)-3-[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 5-(4-methylphenyl)-3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 3545034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).