2-amino-N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase ID: 786927
• Molecular Formular: C12H11N5O2S
• Molecular Mass: 289.31304
• Monoisotopic Mass: 289.06334562
• SMILES: c1(c(nc(s1)N)C)C(=O)NCc1cc2c(non2)cc1
• Canonical SMILES: Nc1nc(c(s1)C(=O)NCc1ccc2c(c1)non2)C
• InChI: InChI=1S/C12H11N5O2S/c1-6-10(20-12(13)15-6)11(18)14-5-7-2-3-8-9(4-7)17-19-16-8/h2-4H,5H2,1H3,(H2,13,15)(H,14,18)
• InChIKey: HQRIRSSFVFEFBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: 2-amino-N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-methyl-1,3-thiazole-5-carboxamide
• Synonyms: 2-amino-N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-methyl-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.348977
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8975385
• LogD (pH = 7.4): 0.8999535
• Log P: 0.8999844
• Molar Refractivity: 74.4802 cm^3
• Polarizability: 27.99111 Å^3
• Polar Surface Area: 106.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.04
• LOG S: -2.2
• Polar Surface Area: 106.93 Å^2
• Rotatable Bonds: 3