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

C20H22FN5O5S — CID 11305790

IUPAC5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(N2CCC(Oc3ncnc(Oc4ccc(S(C)(=O)=O)cc4F)c3C)CC2)n1
InChIInChI=1S/C20H22FN5O5S/c1-12-18(29-14-6-8-26(9-7-14)20-24-13(2)25-31-20)22-11-23-19(12)30-17-5-4-15(10-16(17)21)32(3,27)28/h4-5,10-11,14H,6-9H2,1-3H3
InChIKeyZWNVNAGORNWSJM-UHFFFAOYSA-N
MW463.49 g/mol
LogP2.86
Rot. Bonds6

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

5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-methyl-1,2,4-oxadiazole (PubChem CID 11305790) has the molecular formula C20H22FN5O5S and a molecular weight of 463.49 g/mol. Its IUPAC name is 5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-methyl-1,2,4-oxadiazole
PubChem CID11305790
Molecular FormulaC20H22FN5O5S
Molecular Weight463.49 g/mol
Exact Mass463.13
IUPAC Name5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(N2CCC(Oc3ncnc(Oc4ccc(S(C)(=O)=O)cc4F)c3C)CC2)n1
InChIInChI=1S/C20H22FN5O5S/c1-12-18(29-14-6-8-26(9-7-14)20-24-13(2)25-31-20)22-11-23-19(12)30-17-5-4-15(10-16(17)21)32(3,27)28/h4-5,10-11,14H,6-9H2,1-3H3
InChIKeyZWNVNAGORNWSJM-UHFFFAOYSA-N
XLogP2.86
TPSA120.54 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-methyl-1,2,4-oxadiazole (CID 11305790) is 5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-methyl-1,2,4-oxadiazole is Cc1noc(N2CCC(Oc3ncnc(Oc4ccc(S(C)(=O)=O)cc4F)c3C)CC2)n1.
What is the InChIKey of 5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-methyl-1,2,4-oxadiazole?
The InChIKey is ZWNVNAGORNWSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O5S/c1-12-18(29-14-6-8-26(9-7-14)20-24-13(2)25-31-20)22-11-23-19(12)30-17-5-4-15(10-16(17)21)32(3,27)28/h4-5,10-11,14H,6-9H2,1-3H3.
What are the key properties of 5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-methyl-1,2,4-oxadiazole?
5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 463.49 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 11305790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).