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

C20H20FN3O3S — CID 50835537

IUPAC3-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-phenyl-1,2,4-oxadiazole
SMILESCc1ccc(S(=O)(=O)N2CCC(c3noc(-c4ccccc4)n3)CC2)cc1F
InChIInChI=1S/C20H20FN3O3S/c1-14-7-8-17(13-18(14)21)28(25,26)24-11-9-15(10-12-24)19-22-20(27-23-19)16-5-3-2-4-6-16/h2-8,13,15H,9-12H2,1H3
InChIKeyIZPFHJOTSQNDLF-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.75
Rot. Bonds4

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

3-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-phenyl-1,2,4-oxadiazole (PubChem CID 50835537) has the molecular formula C20H20FN3O3S and a molecular weight of 401.46 g/mol. Its IUPAC name is 3-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-phenyl-1,2,4-oxadiazole
PubChem CID50835537
Molecular FormulaC20H20FN3O3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC Name3-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-phenyl-1,2,4-oxadiazole
SMILESCc1ccc(S(=O)(=O)N2CCC(c3noc(-c4ccccc4)n3)CC2)cc1F
InChIInChI=1S/C20H20FN3O3S/c1-14-7-8-17(13-18(14)21)28(25,26)24-11-9-15(10-12-24)19-22-20(27-23-19)16-5-3-2-4-6-16/h2-8,13,15H,9-12H2,1H3
InChIKeyIZPFHJOTSQNDLF-UHFFFAOYSA-N
XLogP3.75
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-phenyl-1,2,4-oxadiazole?
The IUPAC name of 3-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-phenyl-1,2,4-oxadiazole (CID 50835537) is 3-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-phenyl-1,2,4-oxadiazole is Cc1ccc(S(=O)(=O)N2CCC(c3noc(-c4ccccc4)n3)CC2)cc1F.
What is the InChIKey of 3-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-phenyl-1,2,4-oxadiazole?
The InChIKey is IZPFHJOTSQNDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3S/c1-14-7-8-17(13-18(14)21)28(25,26)24-11-9-15(10-12-24)19-22-20(27-23-19)16-5-3-2-4-6-16/h2-8,13,15H,9-12H2,1H3.
What are the key properties of 3-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-phenyl-1,2,4-oxadiazole?
3-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-phenyl-1,2,4-oxadiazole has a molecular weight of 401.46 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 50835537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).