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

C21H22FN3O4S — CID 53130747

IUPAC3-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-fluorophenyl)-1,2,4-oxadiazole
SMILESCCOc1ccc(S(=O)(=O)N2CCC(c3noc(-c4ccc(F)cc4)n3)CC2)cc1
InChIInChI=1S/C21H22FN3O4S/c1-2-28-18-7-9-19(10-8-18)30(26,27)25-13-11-15(12-14-25)20-23-21(29-24-20)16-3-5-17(22)6-4-16/h3-10,15H,2,11-14H2,1H3
InChIKeyAOBYKPYVOMQPAC-UHFFFAOYSA-N
MW431.49 g/mol
LogP3.84
Rot. Bonds6

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

3-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-fluorophenyl)-1,2,4-oxadiazole (PubChem CID 53130747) has the molecular formula C21H22FN3O4S and a molecular weight of 431.49 g/mol. Its IUPAC name is 3-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-fluorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-fluorophenyl)-1,2,4-oxadiazole
PubChem CID53130747
Molecular FormulaC21H22FN3O4S
Molecular Weight431.49 g/mol
Exact Mass431.13
IUPAC Name3-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-fluorophenyl)-1,2,4-oxadiazole
SMILESCCOc1ccc(S(=O)(=O)N2CCC(c3noc(-c4ccc(F)cc4)n3)CC2)cc1
InChIInChI=1S/C21H22FN3O4S/c1-2-28-18-7-9-19(10-8-18)30(26,27)25-13-11-15(12-14-25)20-23-21(29-24-20)16-3-5-17(22)6-4-16/h3-10,15H,2,11-14H2,1H3
InChIKeyAOBYKPYVOMQPAC-UHFFFAOYSA-N
XLogP3.84
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-fluorophenyl)-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
CID 50835872
5-(4-chlorophenyl)-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
CID 53130663
2-[(3R)-1-(4-ethoxyphenyl)sulfonylpiperidin-3-yl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 99963520
1-[4-[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]sulfonylphenyl]ethanone
CID 53130647
3-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 53130632
3-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(3-fluorophenyl)-1,2,4-oxadiazole
CID 46392932
3-cyclopropyl-5-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]oxymethyl]-1,2,4-oxadiazole
CID 163339762
3-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 53130639
5-(4-ethoxyphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
CID 72925037
6-(4-ethoxyphenyl)sulfonyl-3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine
CID 108783292
5-(4-methoxyphenyl)-3-[(3R)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 92678496
5-(3-methoxyphenyl)-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
CID 53130806

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-fluorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-fluorophenyl)-1,2,4-oxadiazole (CID 53130747) is 3-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-fluorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-fluorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-fluorophenyl)-1,2,4-oxadiazole is CCOc1ccc(S(=O)(=O)N2CCC(c3noc(-c4ccc(F)cc4)n3)CC2)cc1.
What is the InChIKey of 3-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-fluorophenyl)-1,2,4-oxadiazole?
The InChIKey is AOBYKPYVOMQPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4S/c1-2-28-18-7-9-19(10-8-18)30(26,27)25-13-11-15(12-14-25)20-23-21(29-24-20)16-3-5-17(22)6-4-16/h3-10,15H,2,11-14H2,1H3.
What are the key properties of 3-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-fluorophenyl)-1,2,4-oxadiazole?
3-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-fluorophenyl)-1,2,4-oxadiazole has a molecular weight of 431.49 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-fluorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 53130747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).