1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazine

• ChemBase ID: 252937
• Molecular Formular: C11H14N4OS
• Molecular Mass: 250.32006
• Monoisotopic Mass: 250.08883209
• SMILES: c1(nc(on1)CN1CCNCC1)c1sccc1
• Canonical SMILES: N1CCN(CC1)Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C11H14N4OS/c1-2-9(17-7-1)11-13-10(16-14-11)8-15-5-3-12-4-6-15/h1-2,7,12H,3-6,8H2
• InChIKey: GCWWJONDLAANOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• IUPAC Traditional name: 1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• Synonyms: 1-[(3-thien-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine

Database IDs

• MDL Number: MFCD08691242
• PubChem SID: 164308847
• PubChem CID: 16227515

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9015905
• LogD (pH = 7.4): -0.5015133
• Log P: 1.3063595
• Molar Refractivity: 77.6002 cm^3
• Polarizability: 25.93708 Å^3
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.222

Product Information

• Purity: 95%