5-pyridin-3-yl-3-(2,4,4-trimethylpentyl)-1,3,4-oxadiazol-2-one

C15H21N3O2 — CID 166283493

IUPAC5-pyridin-3-yl-3-(2,4,4-trimethylpentyl)-1,3,4-oxadiazol-2-one
SMILESCC(Cn1nc(-c2cccnc2)oc1=O)CC(C)(C)C
InChIInChI=1S/C15H21N3O2/c1-11(8-15(2,3)4)10-18-14(19)20-13(17-18)12-6-5-7-16-9-12/h5-7,9,11H,8,10H2,1-4H3
InChIKeyPDZUWUMLQBWEFH-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.97
Rot. Bonds4

About 5-pyridin-3-yl-3-(2,4,4-trimethylpentyl)-1,3,4-oxadiazol-2-one

5-pyridin-3-yl-3-(2,4,4-trimethylpentyl)-1,3,4-oxadiazol-2-one (PubChem CID 166283493) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 5-pyridin-3-yl-3-(2,4,4-trimethylpentyl)-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-pyridin-3-yl-3-(2,4,4-trimethylpentyl)-1,3,4-oxadiazol-2-one
PubChem CID166283493
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name5-pyridin-3-yl-3-(2,4,4-trimethylpentyl)-1,3,4-oxadiazol-2-one
SMILESCC(Cn1nc(-c2cccnc2)oc1=O)CC(C)(C)C
InChIInChI=1S/C15H21N3O2/c1-11(8-15(2,3)4)10-18-14(19)20-13(17-18)12-6-5-7-16-9-12/h5-7,9,11H,8,10H2,1-4H3
InChIKeyPDZUWUMLQBWEFH-UHFFFAOYSA-N
XLogP2.97
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-methylpiperidin-1-yl)methyl]-5-pyridin-3-yl-1,3,4-oxadiazol-2-one
CID 45271651
N-cyclohexyl-N-methyl-2-(2-oxo-5-pyridin-3-yl-1,3,4-oxadiazol-3-yl)acetamide
CID 16668587
4,4-dimethyl-2-[(5-pyridin-3-yltetrazol-1-yl)methyl]pentanoic acid
CID 107475215
3-[(E)-1-hydroxy-4-phenylbut-3-en-2-yl]-5-pyridin-3-yl-1,3,4-oxadiazol-2-one
CID 135002246
bis(2-methylpropane);3-pyridin-3-ylpyridine
CID 158581875
N-(2-cyanoethyl)-N-(2-methoxyphenyl)-2-(2-oxo-5-pyridin-3-yl-1,3,4-oxadiazol-3-yl)acetamide
CID 167752991
(2S)-1-(4-bromophenyl)-2-(5-pyridin-3-yl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)propan-1-one
CID 40746752
(2R)-1-(4-bromophenyl)-2-(5-pyridin-3-yl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)propan-1-one
CID 40761676
5-pyridin-3-yl-3-(thiomorpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione
CID 47296146
N-[1-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)ethyl]propan-1-amine
CID 62163410
2-methyl-5-pyridin-3-yl-1,3,4-oxadiazole
CID 5052252
3-[(2R)-2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-5-phenyl-1,3,4-oxadiazol-2-one
CID 52870964

Frequently Asked Questions

What is the IUPAC name of 5-pyridin-3-yl-3-(2,4,4-trimethylpentyl)-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-pyridin-3-yl-3-(2,4,4-trimethylpentyl)-1,3,4-oxadiazol-2-one (CID 166283493) is 5-pyridin-3-yl-3-(2,4,4-trimethylpentyl)-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-pyridin-3-yl-3-(2,4,4-trimethylpentyl)-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-pyridin-3-yl-3-(2,4,4-trimethylpentyl)-1,3,4-oxadiazol-2-one is CC(Cn1nc(-c2cccnc2)oc1=O)CC(C)(C)C.
What is the InChIKey of 5-pyridin-3-yl-3-(2,4,4-trimethylpentyl)-1,3,4-oxadiazol-2-one?
The InChIKey is PDZUWUMLQBWEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-11(8-15(2,3)4)10-18-14(19)20-13(17-18)12-6-5-7-16-9-12/h5-7,9,11H,8,10H2,1-4H3.
What are the key properties of 5-pyridin-3-yl-3-(2,4,4-trimethylpentyl)-1,3,4-oxadiazol-2-one?
5-pyridin-3-yl-3-(2,4,4-trimethylpentyl)-1,3,4-oxadiazol-2-one has a molecular weight of 275.35 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyridin-3-yl-3-(2,4,4-trimethylpentyl)-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 166283493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).