3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-1-propylquinolin-4-one

C21H19N3O2S — CID 51364435

IUPAC3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-1-propylquinolin-4-one
SMILESCCCn1cc(-c2nc(-c3ccc(SC)cc3)no2)c(=O)c2ccccc21
InChIInChI=1S/C21H19N3O2S/c1-3-12-24-13-17(19(25)16-6-4-5-7-18(16)24)21-22-20(23-26-21)14-8-10-15(27-2)11-9-14/h4-11,13H,3,12H2,1-2H3
InChIKeyKGBUVZHSOKDRRL-UHFFFAOYSA-N
MW377.47 g/mol
LogP4.85
Rot. Bonds5

About 3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-1-propylquinolin-4-one

3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-1-propylquinolin-4-one (PubChem CID 51364435) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is 3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-1-propylquinolin-4-one.

Molecular Properties

Compound Name3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-1-propylquinolin-4-one
PubChem CID51364435
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Name3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-1-propylquinolin-4-one
SMILESCCCn1cc(-c2nc(-c3ccc(SC)cc3)no2)c(=O)c2ccccc21
InChIInChI=1S/C21H19N3O2S/c1-3-12-24-13-17(19(25)16-6-4-5-7-18(16)24)21-22-20(23-26-21)14-8-10-15(27-2)11-9-14/h4-11,13H,3,12H2,1-2H3
InChIKeyKGBUVZHSOKDRRL-UHFFFAOYSA-N
XLogP4.85
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-1-propylquinolin-4-one?
The IUPAC name of 3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-1-propylquinolin-4-one (CID 51364435) is 3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-1-propylquinolin-4-one.
What is the SMILES notation for 3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-1-propylquinolin-4-one?
The canonical SMILES for 3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-1-propylquinolin-4-one is CCCn1cc(-c2nc(-c3ccc(SC)cc3)no2)c(=O)c2ccccc21.
What is the InChIKey of 3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-1-propylquinolin-4-one?
The InChIKey is KGBUVZHSOKDRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-3-12-24-13-17(19(25)16-6-4-5-7-18(16)24)21-22-20(23-26-21)14-8-10-15(27-2)11-9-14/h4-11,13H,3,12H2,1-2H3.
What are the key properties of 3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-1-propylquinolin-4-one?
3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-1-propylquinolin-4-one has a molecular weight of 377.47 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-1-propylquinolin-4-one is sourced from PubChem (CID 51364435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).