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

C21H22FN3O3S — CID 53130720

IUPAC3-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(3-methylphenyl)-1,2,4-oxadiazole
SMILESCc1cccc(-c2nc(C3CCN(S(=O)(=O)c4ccc(C)c(F)c4)CC3)no2)c1
InChIInChI=1S/C21H22FN3O3S/c1-14-4-3-5-17(12-14)21-23-20(24-28-21)16-8-10-25(11-9-16)29(26,27)18-7-6-15(2)19(22)13-18/h3-7,12-13,16H,8-11H2,1-2H3
InChIKeyPABPXPJRZLMKNJ-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.06
Rot. Bonds4

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

3-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(3-methylphenyl)-1,2,4-oxadiazole (PubChem CID 53130720) has the molecular formula C21H22FN3O3S and a molecular weight of 415.49 g/mol. Its IUPAC name is 3-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(3-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(3-methylphenyl)-1,2,4-oxadiazole
PubChem CID53130720
Molecular FormulaC21H22FN3O3S
Molecular Weight415.49 g/mol
Exact Mass415.14
IUPAC Name3-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(3-methylphenyl)-1,2,4-oxadiazole
SMILESCc1cccc(-c2nc(C3CCN(S(=O)(=O)c4ccc(C)c(F)c4)CC3)no2)c1
InChIInChI=1S/C21H22FN3O3S/c1-14-4-3-5-17(12-14)21-23-20(24-28-21)16-8-10-25(11-9-16)29(26,27)18-7-6-15(2)19(22)13-18/h3-7,12-13,16H,8-11H2,1-2H3
InChIKeyPABPXPJRZLMKNJ-UHFFFAOYSA-N
XLogP4.06
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.06
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-(3-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(3-methylphenyl)-1,2,4-oxadiazole (CID 53130720) is 3-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(3-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(3-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(3-methylphenyl)-1,2,4-oxadiazole is Cc1cccc(-c2nc(C3CCN(S(=O)(=O)c4ccc(C)c(F)c4)CC3)no2)c1.
What is the InChIKey of 3-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(3-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is PABPXPJRZLMKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S/c1-14-4-3-5-17(12-14)21-23-20(24-28-21)16-8-10-25(11-9-16)29(26,27)18-7-6-15(2)19(22)13-18/h3-7,12-13,16H,8-11H2,1-2H3.
What are the key properties of 3-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(3-methylphenyl)-1,2,4-oxadiazole?
3-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(3-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 415.49 g/mol, XLogP of 4.06, 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-(3-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 53130720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).