[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate

C23H24FN3O6S — CID 16600938

IUPAC[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOc1ccccc1-c1noc(COC(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)n1
InChIInChI=1S/C23H24FN3O6S/c1-2-31-19-9-5-3-7-17(19)22-25-21(33-26-22)15-32-23(28)16-11-13-27(14-12-16)34(29,30)20-10-6-4-8-18(20)24/h3-10,16H,2,11-15H2,1H3
InChIKeyQCUSBPWVGBWHLA-UHFFFAOYSA-N
MW489.53 g/mol
LogP3.42
Rot. Bonds8

About [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate

[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 16600938) has the molecular formula C23H24FN3O6S and a molecular weight of 489.53 g/mol. Its IUPAC name is [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID16600938
Molecular FormulaC23H24FN3O6S
Molecular Weight489.53 g/mol
Exact Mass489.14
IUPAC Name[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOc1ccccc1-c1noc(COC(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)n1
InChIInChI=1S/C23H24FN3O6S/c1-2-31-19-9-5-3-7-17(19)22-25-21(33-26-22)15-32-23(28)16-11-13-27(14-12-16)34(29,30)20-10-6-4-8-18(20)24/h3-10,16H,2,11-15H2,1H3
InChIKeyQCUSBPWVGBWHLA-UHFFFAOYSA-N
XLogP3.42
TPSA111.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 27382976
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 16595707
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 16596407
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate
CID 55999021
(2-ethoxyphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 7739799
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 42319089
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 27381247
(3-methyl-1,2-oxazol-5-yl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 33075196
1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide
CID 55500458
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5,6-dichloropyridine-3-carboxylate
CID 16596052
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 9,10-dioxoanthracene-1-carboxylate
CID 16595659
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate
CID 41296954

Frequently Asked Questions

What is the IUPAC name of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate (CID 16600938) is [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate is CCOc1ccccc1-c1noc(COC(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)n1.
What is the InChIKey of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is QCUSBPWVGBWHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O6S/c1-2-31-19-9-5-3-7-17(19)22-25-21(33-26-22)15-32-23(28)16-11-13-27(14-12-16)34(29,30)20-10-6-4-8-18(20)24/h3-10,16H,2,11-15H2,1H3.
What are the key properties of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate?
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 489.53 g/mol, XLogP of 3.42, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 16600938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).