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

C26H25N3O4S — CID 53103232

IUPAC5-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-3-(4-phenoxyphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(S(=O)(=O)N2CCC(c3nc(-c4ccc(Oc5ccccc5)cc4)no3)CC2)cc1
InChIInChI=1S/C26H25N3O4S/c1-19-7-13-24(14-8-19)34(30,31)29-17-15-21(16-18-29)26-27-25(28-33-26)20-9-11-23(12-10-20)32-22-5-3-2-4-6-22/h2-14,21H,15-18H2,1H3
InChIKeyNJMBVZIJFABHKA-UHFFFAOYSA-N
MW475.57 g/mol
LogP5.41
Rot. Bonds6

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

5-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-3-(4-phenoxyphenyl)-1,2,4-oxadiazole (PubChem CID 53103232) has the molecular formula C26H25N3O4S and a molecular weight of 475.57 g/mol. Its IUPAC name is 5-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-3-(4-phenoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-3-(4-phenoxyphenyl)-1,2,4-oxadiazole
PubChem CID53103232
Molecular FormulaC26H25N3O4S
Molecular Weight475.57 g/mol
Exact Mass475.16
IUPAC Name5-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-3-(4-phenoxyphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(S(=O)(=O)N2CCC(c3nc(-c4ccc(Oc5ccccc5)cc4)no3)CC2)cc1
InChIInChI=1S/C26H25N3O4S/c1-19-7-13-24(14-8-19)34(30,31)29-17-15-21(16-18-29)26-27-25(28-33-26)20-9-11-23(12-10-20)32-22-5-3-2-4-6-22/h2-14,21H,15-18H2,1H3
InChIKeyNJMBVZIJFABHKA-UHFFFAOYSA-N
XLogP5.41
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.57
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-3-(4-phenoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-3-(4-phenoxyphenyl)-1,2,4-oxadiazole (CID 53103232) is 5-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-3-(4-phenoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-3-(4-phenoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-3-(4-phenoxyphenyl)-1,2,4-oxadiazole is Cc1ccc(S(=O)(=O)N2CCC(c3nc(-c4ccc(Oc5ccccc5)cc4)no3)CC2)cc1.
What is the InChIKey of 5-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-3-(4-phenoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is NJMBVZIJFABHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4S/c1-19-7-13-24(14-8-19)34(30,31)29-17-15-21(16-18-29)26-27-25(28-33-26)20-9-11-23(12-10-20)32-22-5-3-2-4-6-22/h2-14,21H,15-18H2,1H3.
What are the key properties of 5-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-3-(4-phenoxyphenyl)-1,2,4-oxadiazole?
5-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-3-(4-phenoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 475.57 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-3-(4-phenoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 53103232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).