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

C21H22FN3O3S — CID 53130743

IUPAC3-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-5-(4-fluorophenyl)-1,2,4-oxadiazole
SMILESCCc1ccc(S(=O)(=O)N2CCC(c3noc(-c4ccc(F)cc4)n3)CC2)cc1
InChIInChI=1S/C21H22FN3O3S/c1-2-15-3-9-19(10-4-15)29(26,27)25-13-11-16(12-14-25)20-23-21(28-24-20)17-5-7-18(22)8-6-17/h3-10,16H,2,11-14H2,1H3
InChIKeyJYKSBJJVQPEPTM-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.01
Rot. Bonds5

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

3-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-5-(4-fluorophenyl)-1,2,4-oxadiazole (PubChem CID 53130743) has the molecular formula C21H22FN3O3S and a molecular weight of 415.49 g/mol. Its IUPAC name is 3-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-5-(4-fluorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-5-(4-fluorophenyl)-1,2,4-oxadiazole
PubChem CID53130743
Molecular FormulaC21H22FN3O3S
Molecular Weight415.49 g/mol
Exact Mass415.14
IUPAC Name3-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-5-(4-fluorophenyl)-1,2,4-oxadiazole
SMILESCCc1ccc(S(=O)(=O)N2CCC(c3noc(-c4ccc(F)cc4)n3)CC2)cc1
InChIInChI=1S/C21H22FN3O3S/c1-2-15-3-9-19(10-4-15)29(26,27)25-13-11-16(12-14-25)20-23-21(28-24-20)17-5-7-18(22)8-6-17/h3-10,16H,2,11-14H2,1H3
InChIKeyJYKSBJJVQPEPTM-UHFFFAOYSA-N
XLogP4.01
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-5-(4-fluorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-5-(4-fluorophenyl)-1,2,4-oxadiazole (CID 53130743) is 3-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-5-(4-fluorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-5-(4-fluorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-5-(4-fluorophenyl)-1,2,4-oxadiazole is CCc1ccc(S(=O)(=O)N2CCC(c3noc(-c4ccc(F)cc4)n3)CC2)cc1.
What is the InChIKey of 3-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-5-(4-fluorophenyl)-1,2,4-oxadiazole?
The InChIKey is JYKSBJJVQPEPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S/c1-2-15-3-9-19(10-4-15)29(26,27)25-13-11-16(12-14-25)20-23-21(28-24-20)17-5-7-18(22)8-6-17/h3-10,16H,2,11-14H2,1H3.
What are the key properties of 3-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-5-(4-fluorophenyl)-1,2,4-oxadiazole?
3-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-5-(4-fluorophenyl)-1,2,4-oxadiazole has a molecular weight of 415.49 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-5-(4-fluorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 53130743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).