3-ethyl-5-(3-methyl-1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole;oxalic acid

C12H17N3O5 — CID 23056719

IUPAC3-ethyl-5-(3-methyl-1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole;oxalic acid
SMILESCCc1noc(C2=CC(C)CNC2)n1.O=C(O)C(=O)O
InChIInChI=1S/C10H15N3O.C2H2O4/c1-3-9-12-10(14-13-9)8-4-7(2)5-11-6-8;3-1(4)2(5)6/h4,7,11H,3,5-6H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyMAQPYBVEAWXTJS-UHFFFAOYSA-N
MW283.28 g/mol
LogP0.41
Rot. Bonds2

About 3-ethyl-5-(3-methyl-1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole;oxalic acid

3-ethyl-5-(3-methyl-1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole;oxalic acid (PubChem CID 23056719) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is 3-ethyl-5-(3-methyl-1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole;oxalic acid.

Molecular Properties

Compound Name3-ethyl-5-(3-methyl-1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole;oxalic acid
PubChem CID23056719
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name3-ethyl-5-(3-methyl-1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole;oxalic acid
SMILESCCc1noc(C2=CC(C)CNC2)n1.O=C(O)C(=O)O
InChIInChI=1S/C10H15N3O.C2H2O4/c1-3-9-12-10(14-13-9)8-4-7(2)5-11-6-8;3-1(4)2(5)6/h4,7,11H,3,5-6H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyMAQPYBVEAWXTJS-UHFFFAOYSA-N
XLogP0.41
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-(3-methyl-1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole;oxalic acid?
The IUPAC name of 3-ethyl-5-(3-methyl-1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole;oxalic acid (CID 23056719) is 3-ethyl-5-(3-methyl-1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole;oxalic acid.
What is the SMILES notation for 3-ethyl-5-(3-methyl-1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole;oxalic acid?
The canonical SMILES for 3-ethyl-5-(3-methyl-1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole;oxalic acid is CCc1noc(C2=CC(C)CNC2)n1.O=C(O)C(=O)O.
What is the InChIKey of 3-ethyl-5-(3-methyl-1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole;oxalic acid?
The InChIKey is MAQPYBVEAWXTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O.C2H2O4/c1-3-9-12-10(14-13-9)8-4-7(2)5-11-6-8;3-1(4)2(5)6/h4,7,11H,3,5-6H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 3-ethyl-5-(3-methyl-1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole;oxalic acid?
3-ethyl-5-(3-methyl-1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole;oxalic acid has a molecular weight of 283.28 g/mol, XLogP of 0.41, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-(3-methyl-1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole;oxalic acid is sourced from PubChem (CID 23056719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).