3-ethyl-5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1,2,4-oxadiazole

C21H24FN5O5S — CID 11386019

IUPAC3-ethyl-5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1,2,4-oxadiazole
SMILESCCc1noc(N2CCC(Oc3ncnc(Oc4ccc(S(C)(=O)=O)cc4F)c3C)CC2)n1
InChIInChI=1S/C21H24FN5O5S/c1-4-18-25-21(32-26-18)27-9-7-14(8-10-27)30-19-13(2)20(24-12-23-19)31-17-6-5-15(11-16(17)22)33(3,28)29/h5-6,11-12,14H,4,7-10H2,1-3H3
InChIKeyZICSYHWVNYHXEV-UHFFFAOYSA-N
MW477.52 g/mol
LogP3.11
Rot. Bonds7

About 3-ethyl-5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1,2,4-oxadiazole

3-ethyl-5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1,2,4-oxadiazole (PubChem CID 11386019) has the molecular formula C21H24FN5O5S and a molecular weight of 477.52 g/mol. Its IUPAC name is 3-ethyl-5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-ethyl-5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1,2,4-oxadiazole
PubChem CID11386019
Molecular FormulaC21H24FN5O5S
Molecular Weight477.52 g/mol
Exact Mass477.15
IUPAC Name3-ethyl-5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1,2,4-oxadiazole
SMILESCCc1noc(N2CCC(Oc3ncnc(Oc4ccc(S(C)(=O)=O)cc4F)c3C)CC2)n1
InChIInChI=1S/C21H24FN5O5S/c1-4-18-25-21(32-26-18)27-9-7-14(8-10-27)30-19-13(2)20(24-12-23-19)31-17-6-5-15(11-16(17)22)33(3,28)29/h5-6,11-12,14H,4,7-10H2,1-3H3
InChIKeyZICSYHWVNYHXEV-UHFFFAOYSA-N
XLogP3.11
TPSA120.54 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-ethyl-5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1,2,4-oxadiazole (CID 11386019) is 3-ethyl-5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-ethyl-5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-ethyl-5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1,2,4-oxadiazole is CCc1noc(N2CCC(Oc3ncnc(Oc4ccc(S(C)(=O)=O)cc4F)c3C)CC2)n1.
What is the InChIKey of 3-ethyl-5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1,2,4-oxadiazole?
The InChIKey is ZICSYHWVNYHXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O5S/c1-4-18-25-21(32-26-18)27-9-7-14(8-10-27)30-19-13(2)20(24-12-23-19)31-17-6-5-15(11-16(17)22)33(3,28)29/h5-6,11-12,14H,4,7-10H2,1-3H3.
What are the key properties of 3-ethyl-5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1,2,4-oxadiazole?
3-ethyl-5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1,2,4-oxadiazole has a molecular weight of 477.52 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 11386019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).