6-fluoro-1-methyl-7-(4-methylpiperidin-1-yl)-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]quinolin-4-one

C25H25FN4O2S — CID 46297772

IUPAC6-fluoro-1-methyl-7-(4-methylpiperidin-1-yl)-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]quinolin-4-one
SMILESCSc1ccc(-c2noc(-c3cn(C)c4cc(N5CCC(C)CC5)c(F)cc4c3=O)n2)cc1
InChIInChI=1S/C25H25FN4O2S/c1-15-8-10-30(11-9-15)22-13-21-18(12-20(22)26)23(31)19(14-29(21)2)25-27-24(28-32-25)16-4-6-17(33-3)7-5-16/h4-7,12-15H,8-11H2,1-3H3
InChIKeyGZQCQXHQEHGEIE-UHFFFAOYSA-N
MW464.57 g/mol
LogP5.35
Rot. Bonds4

About 6-fluoro-1-methyl-7-(4-methylpiperidin-1-yl)-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]quinolin-4-one

6-fluoro-1-methyl-7-(4-methylpiperidin-1-yl)-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]quinolin-4-one (PubChem CID 46297772) has the molecular formula C25H25FN4O2S and a molecular weight of 464.57 g/mol. Its IUPAC name is 6-fluoro-1-methyl-7-(4-methylpiperidin-1-yl)-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]quinolin-4-one.

Molecular Properties

Compound Name6-fluoro-1-methyl-7-(4-methylpiperidin-1-yl)-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]quinolin-4-one
PubChem CID46297772
Molecular FormulaC25H25FN4O2S
Molecular Weight464.57 g/mol
Exact Mass464.17
IUPAC Name6-fluoro-1-methyl-7-(4-methylpiperidin-1-yl)-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]quinolin-4-one
SMILESCSc1ccc(-c2noc(-c3cn(C)c4cc(N5CCC(C)CC5)c(F)cc4c3=O)n2)cc1
InChIInChI=1S/C25H25FN4O2S/c1-15-8-10-30(11-9-15)22-13-21-18(12-20(22)26)23(31)19(14-29(21)2)25-27-24(28-32-25)16-4-6-17(33-3)7-5-16/h4-7,12-15H,8-11H2,1-3H3
InChIKeyGZQCQXHQEHGEIE-UHFFFAOYSA-N
XLogP5.35
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-methyl-7-(4-methylpiperidin-1-yl)-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]quinolin-4-one?
The IUPAC name of 6-fluoro-1-methyl-7-(4-methylpiperidin-1-yl)-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]quinolin-4-one (CID 46297772) is 6-fluoro-1-methyl-7-(4-methylpiperidin-1-yl)-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]quinolin-4-one.
What is the SMILES notation for 6-fluoro-1-methyl-7-(4-methylpiperidin-1-yl)-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]quinolin-4-one?
The canonical SMILES for 6-fluoro-1-methyl-7-(4-methylpiperidin-1-yl)-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]quinolin-4-one is CSc1ccc(-c2noc(-c3cn(C)c4cc(N5CCC(C)CC5)c(F)cc4c3=O)n2)cc1.
What is the InChIKey of 6-fluoro-1-methyl-7-(4-methylpiperidin-1-yl)-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]quinolin-4-one?
The InChIKey is GZQCQXHQEHGEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O2S/c1-15-8-10-30(11-9-15)22-13-21-18(12-20(22)26)23(31)19(14-29(21)2)25-27-24(28-32-25)16-4-6-17(33-3)7-5-16/h4-7,12-15H,8-11H2,1-3H3.
What are the key properties of 6-fluoro-1-methyl-7-(4-methylpiperidin-1-yl)-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]quinolin-4-one?
6-fluoro-1-methyl-7-(4-methylpiperidin-1-yl)-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]quinolin-4-one has a molecular weight of 464.57 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-methyl-7-(4-methylpiperidin-1-yl)-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]quinolin-4-one is sourced from PubChem (CID 46297772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).