2-amino-N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-4-methyl-1,3-benzothiazole-6-carboxamide

• ChemBase ID: 321892
• Molecular Formular: C16H13N5O3S
• Molecular Mass: 355.37112
• Monoisotopic Mass: 355.0739103
• SMILES: n1c(onc1CNC(=O)c1cc2c(nc(s2)N)c(c1)C)c1occc1
• Canonical SMILES: Nc1nc2c(s1)cc(cc2C)C(=O)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C16H13N5O3S/c1-8-5-9(6-11-13(8)20-16(17)25-11)14(22)18-7-12-19-15(24-21-12)10-3-2-4-23-10/h2-6H,7H2,1H3,(H2,17,20)(H,18,22)
• InChIKey: ZHUIFFLQRIIVNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-4-methyl-1,3-benzothiazole-6-carboxamide
• IUPAC Traditional name: 2-amino-N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-4-methyl-1,3-benzothiazole-6-carboxamide
• Synonyms: 2-amino-N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-4-methyl-1,3-benzothiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.268673
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.577774
• LogD (pH = 7.4): 2.6096363
• Log P: 2.610059
• Molar Refractivity: 102.5506 cm^3
• Polarizability: 35.109756 Å^3
• Polar Surface Area: 120.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.67
• LOG S: -3.22
• Polar Surface Area: 120.07 Å^2
• Rotatable Bonds: 4