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

• ChemBase ID: 357136
• Molecular Formular: C21H23FN4OS
• Molecular Mass: 398.4969232
• Monoisotopic Mass: 398.1576606
• SMILES: n1c(sc2c1c(cc(C(=O)NCC(c1c(F)cccc1)N1CCCC1)c2)C)N
• Canonical SMILES: Nc1nc2c(s1)cc(cc2C)C(=O)NCC(c1ccccc1F)N1CCCC1
• InChI: InChI=1S/C21H23FN4OS/c1-13-10-14(11-18-19(13)25-21(23)28-18)20(27)24-12-17(26-8-4-5-9-26)15-6-2-3-7-16(15)22/h2-3,6-7,10-11,17H,4-5,8-9,12H2,1H3,(H2,23,25)(H,24,27)
• InChIKey: NNWHIXCPJLLGRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.69191
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9229543
• LogD (pH = 7.4): 3.5741136
• Log P: 3.9079177
• Molar Refractivity: 110.378 cm^3
• Polarizability: 42.43776 Å^3
• Polar Surface Area: 71.25 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: 2.69
• LOG S: -4.4
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5