5-(1-benzylsulfonylpiperidin-3-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole

C20H20FN3O3S — CID 647351

IUPAC5-(1-benzylsulfonylpiperidin-3-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole
SMILESO=S(=O)(Cc1ccccc1)N1CCCC(c2nc(-c3ccc(F)cc3)no2)C1
InChIInChI=1S/C20H20FN3O3S/c21-18-10-8-16(9-11-18)19-22-20(27-23-19)17-7-4-12-24(13-17)28(25,26)14-15-5-2-1-3-6-15/h1-3,5-6,8-11,17H,4,7,12-14H2
InChIKeyGORVCJLRJSSJQF-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.59
Rot. Bonds5

About 5-(1-benzylsulfonylpiperidin-3-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole

5-(1-benzylsulfonylpiperidin-3-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole (PubChem CID 647351) has the molecular formula C20H20FN3O3S and a molecular weight of 401.46 g/mol. Its IUPAC name is 5-(1-benzylsulfonylpiperidin-3-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1-benzylsulfonylpiperidin-3-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole
PubChem CID647351
Molecular FormulaC20H20FN3O3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC Name5-(1-benzylsulfonylpiperidin-3-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole
SMILESO=S(=O)(Cc1ccccc1)N1CCCC(c2nc(-c3ccc(F)cc3)no2)C1
InChIInChI=1S/C20H20FN3O3S/c21-18-10-8-16(9-11-18)19-22-20(27-23-19)17-7-4-12-24(13-17)28(25,26)14-15-5-2-1-3-6-15/h1-3,5-6,8-11,17H,4,7,12-14H2
InChIKeyGORVCJLRJSSJQF-UHFFFAOYSA-N
XLogP3.59
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1-benzylsulfonylpiperidin-3-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(1-benzylsulfonylpiperidin-3-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole (CID 647351) is 5-(1-benzylsulfonylpiperidin-3-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1-benzylsulfonylpiperidin-3-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(1-benzylsulfonylpiperidin-3-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole is O=S(=O)(Cc1ccccc1)N1CCCC(c2nc(-c3ccc(F)cc3)no2)C1.
What is the InChIKey of 5-(1-benzylsulfonylpiperidin-3-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole?
The InChIKey is GORVCJLRJSSJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3S/c21-18-10-8-16(9-11-18)19-22-20(27-23-19)17-7-4-12-24(13-17)28(25,26)14-15-5-2-1-3-6-15/h1-3,5-6,8-11,17H,4,7,12-14H2.
What are the key properties of 5-(1-benzylsulfonylpiperidin-3-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole?
5-(1-benzylsulfonylpiperidin-3-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole has a molecular weight of 401.46 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzylsulfonylpiperidin-3-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 647351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).