3-(aminomethyl)-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide

• ChemBase ID: 33456
• Molecular Formular: C10H11N5O2
• Molecular Mass: 233.22664
• Monoisotopic Mass: 233.09127462
• SMILES: c1(nc(no1)CN)C(=O)NCc1cnccc1
• Canonical SMILES: NCc1noc(n1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C10H11N5O2/c11-4-8-14-10(17-15-8)9(16)13-6-7-2-1-3-12-5-7/h1-3,5H,4,6,11H2,(H,13,16)
• InChIKey: DEAHQDJGXXCRPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
• IUPAC Traditional name: 3-(aminomethyl)-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
• Synonyms: 3-(Aminomethyl)-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide

Database IDs

• MDL Number: MFCD12026800
• PubChem SID: 160996763
• PubChem CID: 25219215

CALCULATED PROPERTIES

• Polar Surface Area: 106.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.716911
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4109027
• LogD (pH = 7.4): -0.89348865
• Log P: -0.70413494
• Molar Refractivity: 60.5662 cm^3
• Polarizability: 22.272297 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false