N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-propanamidobenzamide

• ChemBase ID: 644226
• Molecular Formular: C16H18N4O2S
• Molecular Mass: 330.40472
• Monoisotopic Mass: 330.11504684
• SMILES: c12nc(cn1CCS2)CNC(=O)c1cc(NC(=O)CC)ccc1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)C(=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C16H18N4O2S/c1-2-14(21)18-12-5-3-4-11(8-12)15(22)17-9-13-10-20-6-7-23-16(20)19-13/h3-5,8,10H,2,6-7,9H2,1H3,(H,17,22)(H,18,21)
• InChIKey: SRYOVZXAJBCQRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-propanamidobenzamide
• IUPAC Traditional name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-propanamidobenzamide
• Synonyms: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-(propionylamino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.753614
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7361778
• LogD (pH = 7.4): 1.777659
• Log P: 1.7782162
• Molar Refractivity: 91.9313 cm^3
• Polarizability: 34.090477 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.15
• LOG S: -2.59
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 5