1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine

• ChemBase ID: 261611
• Molecular Formular: C14H14FN5S
• Molecular Mass: 303.3578632
• Monoisotopic Mass: 303.09539469
• SMILES: c12sc(nn1cc(n2)c1ccc(cc1)F)N1CCNCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn2c(n1)sc(n2)N1CCNCC1
• InChI: InChI=1S/C14H14FN5S/c15-11-3-1-10(2-4-11)12-9-20-13(17-12)21-14(18-20)19-7-5-16-6-8-19/h1-4,9,16H,5-8H2
• InChIKey: JPENIWLPUUKNCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine
• IUPAC Traditional name: 1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine
• Synonyms: 1-[5-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine

Database IDs

• MDL Number: MFCD12912935
• PubChem SID: 164317521
• PubChem CID: 45791846

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5161302
• LogD (pH = 7.4): 2.270783
• Log P: 3.5247
• Molar Refractivity: 101.247 cm^3
• Polarizability: 31.005646 Å^3
• Polar Surface Area: 45.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): 2.303

Product Information

• Purity: 95%