3-[3-(4-methylquinolin-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one

C16H15N3O2 — CID 114755531

IUPAC3-[3-(4-methylquinolin-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(=O)C(C)c1nc(-c2cc(C)c3ccccc3n2)no1
InChIInChI=1S/C16H15N3O2/c1-9-8-14(17-13-7-5-4-6-12(9)13)15-18-16(21-19-15)10(2)11(3)20/h4-8,10H,1-3H3
InChIKeyORHPVXYTHMRATM-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.29
Rot. Bonds3

About 3-[3-(4-methylquinolin-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one

3-[3-(4-methylquinolin-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one (PubChem CID 114755531) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-[3-(4-methylquinolin-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one.

Molecular Properties

Compound Name3-[3-(4-methylquinolin-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
PubChem CID114755531
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Name3-[3-(4-methylquinolin-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(=O)C(C)c1nc(-c2cc(C)c3ccccc3n2)no1
InChIInChI=1S/C16H15N3O2/c1-9-8-14(17-13-7-5-4-6-12(9)13)15-18-16(21-19-15)10(2)11(3)20/h4-8,10H,1-3H3
InChIKeyORHPVXYTHMRATM-UHFFFAOYSA-N
XLogP3.29
TPSA68.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(4-methylquinolin-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 114754512
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63346487
N-(2-methylpropyl)-3-(4-methylquinolin-2-yl)-1,2,4-oxadiazol-5-amine
CID 114755467
3-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 114015498
2-methyl-1-[3-(4-methylquinolin-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 114754519
2-[5-(4-methylquinolin-2-yl)-1,2,4-oxadiazol-3-yl]-5-phenyl-1,3,4-oxadiazole
CID 154841410
4-(4-methylquinolin-2-yl)-6-propan-2-yl-1,3,5-triazin-2-amine
CID 114755549
3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344757
3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 107282863
3-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 66096157
(1R)-1-[4-methyl-2-(4-methylquinolin-2-yl)pyrimidin-5-yl]ethanol
CID 103431263
N-[1-(4-methylquinolin-2-yl)ethyl]acetamide
CID 175073880

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylquinolin-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The IUPAC name of 3-[3-(4-methylquinolin-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one (CID 114755531) is 3-[3-(4-methylquinolin-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one.
What is the SMILES notation for 3-[3-(4-methylquinolin-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The canonical SMILES for 3-[3-(4-methylquinolin-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one is CC(=O)C(C)c1nc(-c2cc(C)c3ccccc3n2)no1.
What is the InChIKey of 3-[3-(4-methylquinolin-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The InChIKey is ORHPVXYTHMRATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-9-8-14(17-13-7-5-4-6-12(9)13)15-18-16(21-19-15)10(2)11(3)20/h4-8,10H,1-3H3.
What are the key properties of 3-[3-(4-methylquinolin-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
3-[3-(4-methylquinolin-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one has a molecular weight of 281.31 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylquinolin-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one is sourced from PubChem (CID 114755531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).