N,2-dimethyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1,3-benzothiazole-6-carboxamide

• ChemBase ID: 538581
• Molecular Formular: C17H19N3OS2
• Molecular Mass: 345.48226
• Monoisotopic Mass: 345.09695424
• SMILES: n1c(scc1CN(C(=O)c1cc2sc(nc2cc1)C)C)C(C)C
• Canonical SMILES: Cc1nc2c(s1)cc(cc2)C(=O)N(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C17H19N3OS2/c1-10(2)16-19-13(9-22-16)8-20(4)17(21)12-5-6-14-15(7-12)23-11(3)18-14/h5-7,9-10H,8H2,1-4H3
• InChIKey: NVXHJZDDHJYIOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2-dimethyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1,3-benzothiazole-6-carboxamide
• IUPAC Traditional name: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N,2-dimethyl-1,3-benzothiazole-6-carboxamide
• Synonyms: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N,2-dimethyl-1,3-benzothiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3647065
• LogD (pH = 7.4): 3.365839
• Log P: 3.3658535
• Molar Refractivity: 93.3821 cm^3
• Polarizability: 36.710617 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.16
• LOG S: -3.56
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4