3-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase ID: 375342
• Molecular Formular: C16H15N7OS2
• Molecular Mass: 385.4666
• Monoisotopic Mass: 385.07795014
• SMILES: c12nc(cn1ncs2)C(NC(=O)Nc1sc(nn1)c1ccc(cc1)C)C
• Canonical SMILES: O=C(NC(c1cn2c(n1)scn2)C)Nc1nnc(s1)c1ccc(cc1)C
• InChI: InChI=1S/C16H15N7OS2/c1-9-3-5-11(6-4-9)13-21-22-15(26-13)20-14(24)18-10(2)12-7-23-16(19-12)25-8-17-23/h3-8,10H,1-2H3,(H2,18,20,22,24)
• InChIKey: JTEVYFGHJOISRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]urea
• IUPAC Traditional name: 3-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]urea
• Synonyms: N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-N'-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.305543
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.282254
• LogD (pH = 7.4): 3.2822165
• Log P: 3.282735
• Molar Refractivity: 133.5771 cm^3
• Polarizability: 37.599525 Å^3
• Polar Surface Area: 97.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.95
• LOG S: -4.53
• Polar Surface Area: 97.1 Å^2
• Rotatable Bonds: 4