5-[3-(thiophen-2-yl)propyl]-1,3,4-oxadiazol-2-amine

• ChemBase ID: 271815
• Molecular Formular: C9H11N3OS
• Molecular Mass: 209.26814
• Monoisotopic Mass: 209.06228299
• SMILES: o1c(nnc1CCCc1sccc1)N
• Canonical SMILES: Nc1nnc(o1)CCCc1cccs1
• InChI: InChI=1S/C9H11N3OS/c10-9-12-11-8(13-9)5-1-3-7-4-2-6-14-7/h2,4,6H,1,3,5H2,(H2,10,12)
• InChIKey: GCTAFERUZFLDHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(thiophen-2-yl)propyl]-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-[3-(thiophen-2-yl)propyl]-1,3,4-oxadiazol-2-amine
• Synonyms: 5-[3-(thiophen-2-yl)propyl]-1,3,4-oxadiazol-2-amine

Database IDs

• MDL Number: MFCD09815908
• PubChem SID: 164327725
• PubChem CID: 20112746

CALCULATED PROPERTIES

• Acid pKa: 12.949091
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5694323
• LogD (pH = 7.4): 1.5694317
• Log P: 1.5694329
• Molar Refractivity: 56.5658 cm^3
• Polarizability: 20.252445 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 1.338

Product Information

• Purity: 95%