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

• ChemBase ID: 826699
• Molecular Formular: C16H16ClN5O2S
• Molecular Mass: 377.84854
• Monoisotopic Mass: 377.07132346
• SMILES: c12nc(cn1ncs2)C(NC(=O)c1c(NC(=O)CC)cc(cc1)Cl)C
• Canonical SMILES: CCC(=O)Nc1cc(Cl)ccc1C(=O)NC(c1cn2c(n1)scn2)C
• InChI: InChI=1S/C16H16ClN5O2S/c1-3-14(23)20-12-6-10(17)4-5-11(12)15(24)19-9(2)13-7-22-16(21-13)25-8-18-22/h4-9H,3H2,1-2H3,(H,19,24)(H,20,23)
• InChIKey: BTRSJWBIOTXBRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-propanamidobenzamide
• IUPAC Traditional name: 4-chloro-N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-propanamidobenzamide
• Synonyms: 4-chloro-N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-2-(propionylamino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.461781
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4235384
• LogD (pH = 7.4): 3.424004
• Log P: 3.4240136
• Molar Refractivity: 118.4632 cm^3
• Polarizability: 35.929325 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: 2.73
• LOG S: -4.29
• Polar Surface Area: 88.39 Å^2
• Rotatable Bonds: 5