N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide

• ChemBase ID: 588064
• Molecular Formular: C15H15N7OS
• Molecular Mass: 341.3909
• Monoisotopic Mass: 341.10587914
• SMILES: c12=NCCn1c(cs2)CNC(=O)c1ccc(Cn2nnnc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)NCc1csc2=NCCn12
• InChI: InChI=1S/C15H15N7OS/c23-14(17-7-13-9-24-15-16-5-6-22(13)15)12-3-1-11(2-4-12)8-21-10-18-19-20-21/h1-4,9-10H,5-8H2,(H,17,23)
• InChIKey: CIEFQRGVULFILS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-4-(1,2,3,4-tetrazol-1-ylmethyl)benzamide
• Synonyms: N-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl)-4-(1H-tetrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0195
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.3367759
• LogD (pH = 7.4): 0.2012729
• Log P: 0.21520577
• Molar Refractivity: 106.4348 cm^3
• Polarizability: 33.935295 Å^3
• Polar Surface Area: 88.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.12
• LOG S: -3.1
• Polar Surface Area: 88.3 Å^2
• Rotatable Bonds: 5