3-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]oxan-4-one

C14H15N3O3 — CID 107504613

IUPAC3-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]oxan-4-one
SMILESCc1cc(-c2noc(C3COCCC3=O)n2)cc(C)n1
InChIInChI=1S/C14H15N3O3/c1-8-5-10(6-9(2)15-8)13-16-14(20-17-13)11-7-19-4-3-12(11)18/h5-6,11H,3-4,7H2,1-2H3
InChIKeyONUXEBOKHUWPOI-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.82
Rot. Bonds2

About 3-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]oxan-4-one

3-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]oxan-4-one (PubChem CID 107504613) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 3-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]oxan-4-one.

Molecular Properties

Compound Name3-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]oxan-4-one
PubChem CID107504613
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name3-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]oxan-4-one
SMILESCc1cc(-c2noc(C3COCCC3=O)n2)cc(C)n1
InChIInChI=1S/C14H15N3O3/c1-8-5-10(6-9(2)15-8)13-16-14(20-17-13)11-7-19-4-3-12(11)18/h5-6,11H,3-4,7H2,1-2H3
InChIKeyONUXEBOKHUWPOI-UHFFFAOYSA-N
XLogP1.82
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one
CID 107915760
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one
CID 106473823
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one
CID 106473824
3-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-one
CID 106473984
3-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one
CID 106473822
3-[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-one
CID 136696552
2-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one
CID 114331171
3-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]oxan-4-one
CID 106473918
3-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)oxan-4-one
CID 106473905
3-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]oxan-4-one
CID 106473998
3-[3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazol-5-yl]oxan-4-one
CID 106473911
2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
CID 63346364

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]oxan-4-one?
The IUPAC name of 3-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]oxan-4-one (CID 107504613) is 3-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]oxan-4-one.
What is the SMILES notation for 3-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]oxan-4-one?
The canonical SMILES for 3-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]oxan-4-one is Cc1cc(-c2noc(C3COCCC3=O)n2)cc(C)n1.
What is the InChIKey of 3-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]oxan-4-one?
The InChIKey is ONUXEBOKHUWPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-8-5-10(6-9(2)15-8)13-16-14(20-17-13)11-7-19-4-3-12(11)18/h5-6,11H,3-4,7H2,1-2H3.
What are the key properties of 3-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]oxan-4-one?
3-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]oxan-4-one has a molecular weight of 273.29 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]oxan-4-one is sourced from PubChem (CID 107504613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).