2-amino-N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-4-methyl-1,3-benzothiazole-6-carboxamide

• ChemBase ID: 685457
• Molecular Formular: C18H17N5OS
• Molecular Mass: 351.42548
• Monoisotopic Mass: 351.11538119
• SMILES: n1c(sc2c1c(cc(C(=O)NCCc1nc3c([nH]1)cccc3)c2)C)N
• Canonical SMILES: Nc1nc2c(s1)cc(cc2C)C(=O)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H17N5OS/c1-10-8-11(9-14-16(10)23-18(19)25-14)17(24)20-7-6-15-21-12-4-2-3-5-13(12)22-15/h2-5,8-9H,6-7H2,1H3,(H2,19,23)(H,20,24)(H,21,22)
• InChIKey: WJPBGSKTZOXXBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.805257
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.6184125
• LogD (pH = 7.4): 2.8731747
• Log P: 2.877444
• Molar Refractivity: 97.8682 cm^3
• Polarizability: 38.941227 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.58
• LOG S: -5.08
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 4