N'-(3-chloro-4-methylphenyl)-N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)propanediamide

• ChemBase ID: 595150
• Molecular Formular: C16H16ClN5O2S
• Molecular Mass: 377.84854
• Monoisotopic Mass: 377.07132346
• SMILES: c12nc(cn1ncs2)C(NC(=O)CC(=O)Nc1cc(c(cc1)C)Cl)C
• Canonical SMILES: O=C(NC(c1cn2c(n1)scn2)C)CC(=O)Nc1ccc(c(c1)Cl)C
• InChI: InChI=1S/C16H16ClN5O2S/c1-9-3-4-11(5-12(9)17)20-15(24)6-14(23)19-10(2)13-7-22-16(21-13)25-8-18-22/h3-5,7-8,10H,6H2,1-2H3,(H,19,23)(H,20,24)
• InChIKey: QFOJZDOCRKRREY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.1065235
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8210704
• LogD (pH = 7.4): 2.821531
• Log P: 2.821545
• Molar Refractivity: 117.9654 cm^3
• Polarizability: 36.056633 Å^3
• Polar Surface Area: 88.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.46
• LOG S: -4.05
• Polar Surface Area: 88.39 Å^2
• Rotatable Bonds: 5