2-amino-N,4-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,3-benzothiazole-6-carboxamide

• ChemBase ID: 689260
• Molecular Formular: C16H18N4OS2
• Molecular Mass: 346.47032
• Monoisotopic Mass: 346.09220322
• SMILES: n1c(sc2c1c(cc(C(=O)N(CCc1c(ncs1)C)C)c2)C)N
• Canonical SMILES: Nc1nc2c(s1)cc(cc2C)C(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C16H18N4OS2/c1-9-6-11(7-13-14(9)19-16(17)23-13)15(21)20(3)5-4-12-10(2)18-8-22-12/h6-8H,4-5H2,1-3H3,(H2,17,19)
• InChIKey: HYRAOMCNHBWMSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N,4-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,3-benzothiazole-6-carboxamide
• IUPAC Traditional name: 2-amino-N,4-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,3-benzothiazole-6-carboxamide
• Synonyms: 2-amino-N,4-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,3-benzothiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.791027
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6837218
• LogD (pH = 7.4): 2.7155244
• Log P: 2.7159464
• Molar Refractivity: 94.2774 cm^3
• Polarizability: 36.010838 Å^3
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.44
• LOG S: -2.96
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 4