1-[5-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-methylsulfanylethanone

C20H19FN4O2S — CID 31044983

IUPAC1-[5-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCc2c(cnc(C)c2-c2noc(-c3ccc(F)cc3)n2)C1
InChIInChI=1S/C20H19FN4O2S/c1-12-18(19-23-20(27-24-19)13-3-5-15(21)6-4-13)16-7-8-25(17(26)11-28-2)10-14(16)9-22-12/h3-6,9H,7-8,10-11H2,1-2H3
InChIKeyVKZJMKDZFJIHMD-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.49
Rot. Bonds4

About 1-[5-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-methylsulfanylethanone

1-[5-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-methylsulfanylethanone (PubChem CID 31044983) has the molecular formula C20H19FN4O2S and a molecular weight of 398.46 g/mol. Its IUPAC name is 1-[5-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-[5-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-methylsulfanylethanone
PubChem CID31044983
Molecular FormulaC20H19FN4O2S
Molecular Weight398.46 g/mol
Exact Mass398.12
IUPAC Name1-[5-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCc2c(cnc(C)c2-c2noc(-c3ccc(F)cc3)n2)C1
InChIInChI=1S/C20H19FN4O2S/c1-12-18(19-23-20(27-24-19)13-3-5-15(21)6-4-13)16-7-8-25(17(26)11-28-2)10-14(16)9-22-12/h3-6,9H,7-8,10-11H2,1-2H3
InChIKeyVKZJMKDZFJIHMD-UHFFFAOYSA-N
XLogP3.49
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[5-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-methylsulfanylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-methylsulfanylethanone?
The IUPAC name of 1-[5-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-methylsulfanylethanone (CID 31044983) is 1-[5-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-methylsulfanylethanone.
What is the SMILES notation for 1-[5-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-methylsulfanylethanone?
The canonical SMILES for 1-[5-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-methylsulfanylethanone is CSCC(=O)N1CCc2c(cnc(C)c2-c2noc(-c3ccc(F)cc3)n2)C1.
What is the InChIKey of 1-[5-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-methylsulfanylethanone?
The InChIKey is VKZJMKDZFJIHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2S/c1-12-18(19-23-20(27-24-19)13-3-5-15(21)6-4-13)16-7-8-25(17(26)11-28-2)10-14(16)9-22-12/h3-6,9H,7-8,10-11H2,1-2H3.
What are the key properties of 1-[5-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-methylsulfanylethanone?
1-[5-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-methylsulfanylethanone has a molecular weight of 398.46 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-methylsulfanylethanone is sourced from PubChem (CID 31044983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).