5-[4-[8-(2,5-difluoro-4-methylsulfinylphenyl)quinolin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole

C26H26F2N4O3S — CID 142990428

IUPAC5-[4-[8-(2,5-difluoro-4-methylsulfinylphenyl)quinolin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(N2CCC(Oc3ccnc4c(-c5cc(F)c(S(C)=O)cc5F)cccc34)CC2)n1
InChIInChI=1S/C26H26F2N4O3S/c1-15(2)25-30-26(35-31-25)32-11-8-16(9-12-32)34-22-7-10-29-24-17(5-4-6-18(22)24)19-13-21(28)23(36(3)33)14-20(19)27/h4-7,10,13-16H,8-9,11-12H2,1-3H3
InChIKeySOIVGAOEVALGSZ-UHFFFAOYSA-N
MW512.58 g/mol
LogP5.47
Rot. Bonds6

About 5-[4-[8-(2,5-difluoro-4-methylsulfinylphenyl)quinolin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole

5-[4-[8-(2,5-difluoro-4-methylsulfinylphenyl)quinolin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole (PubChem CID 142990428) has the molecular formula C26H26F2N4O3S and a molecular weight of 512.58 g/mol. Its IUPAC name is 5-[4-[8-(2,5-difluoro-4-methylsulfinylphenyl)quinolin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-[8-(2,5-difluoro-4-methylsulfinylphenyl)quinolin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
PubChem CID142990428
Molecular FormulaC26H26F2N4O3S
Molecular Weight512.58 g/mol
Exact Mass512.17
IUPAC Name5-[4-[8-(2,5-difluoro-4-methylsulfinylphenyl)quinolin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(N2CCC(Oc3ccnc4c(-c5cc(F)c(S(C)=O)cc5F)cccc34)CC2)n1
InChIInChI=1S/C26H26F2N4O3S/c1-15(2)25-30-26(35-31-25)32-11-8-16(9-12-32)34-22-7-10-29-24-17(5-4-6-18(22)24)19-13-21(28)23(36(3)33)14-20(19)27/h4-7,10,13-16H,8-9,11-12H2,1-3H3
InChIKeySOIVGAOEVALGSZ-UHFFFAOYSA-N
XLogP5.47
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.58
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[8-(2,5-difluoro-4-methylsulfinylphenyl)quinolin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[4-[8-(2,5-difluoro-4-methylsulfinylphenyl)quinolin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole (CID 142990428) is 5-[4-[8-(2,5-difluoro-4-methylsulfinylphenyl)quinolin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-[8-(2,5-difluoro-4-methylsulfinylphenyl)quinolin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-[8-(2,5-difluoro-4-methylsulfinylphenyl)quinolin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole is CC(C)c1noc(N2CCC(Oc3ccnc4c(-c5cc(F)c(S(C)=O)cc5F)cccc34)CC2)n1.
What is the InChIKey of 5-[4-[8-(2,5-difluoro-4-methylsulfinylphenyl)quinolin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is SOIVGAOEVALGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4O3S/c1-15(2)25-30-26(35-31-25)32-11-8-16(9-12-32)34-22-7-10-29-24-17(5-4-6-18(22)24)19-13-21(28)23(36(3)33)14-20(19)27/h4-7,10,13-16H,8-9,11-12H2,1-3H3.
What are the key properties of 5-[4-[8-(2,5-difluoro-4-methylsulfinylphenyl)quinolin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
5-[4-[8-(2,5-difluoro-4-methylsulfinylphenyl)quinolin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 512.58 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[8-(2,5-difluoro-4-methylsulfinylphenyl)quinolin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 142990428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).