4-[2-(piperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzonitrile

• ChemBase ID: 253050
• Molecular Formular: C15H14N6S
• Molecular Mass: 310.37686
• Monoisotopic Mass: 310.10006548
• SMILES: c12sc(nn1cc(n2)c1ccc(C#N)cc1)N1CCNCC1
• Canonical SMILES: N#Cc1ccc(cc1)c1nc2n(c1)nc(s2)N1CCNCC1
• InChI: InChI=1S/C15H14N6S/c16-9-11-1-3-12(4-2-11)13-10-21-14(18-13)22-15(19-21)20-7-5-17-6-8-20/h1-4,10,17H,5-8H2
• InChIKey: RWSUBJBCDURKAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(piperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzonitrile
• IUPAC Traditional name: 4-[2-(piperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzonitrile
• Synonyms: 4-(2-piperazin-1-ylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)benzonitrile

Database IDs

• MDL Number: MFCD08691319
• PubChem SID: 164308960
• PubChem CID: 16227587

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.19166191
• LogD (pH = 7.4): 1.9462891
• Log P: 3.2002
• Molar Refractivity: 106.7522 cm^3
• Polarizability: 33.167828 Å^3
• Polar Surface Area: 69.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245 - 247°C
• Hydrophobicity(logP): 1.579

Product Information

• Purity: 95%