2-(2-methyl-1,3-thiazol-4-yl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide

• ChemBase ID: 759513
• Molecular Formular: C15H19N3OS2
• Molecular Mass: 321.46086
• Monoisotopic Mass: 321.09695424
• SMILES: n1c(sc2c1CCCC2)C(NC(=O)Cc1nc(sc1)C)C
• Canonical SMILES: Cc1scc(n1)CC(=O)NC(c1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C15H19N3OS2/c1-9(15-18-12-5-3-4-6-13(12)21-15)16-14(19)7-11-8-20-10(2)17-11/h8-9H,3-7H2,1-2H3,(H,16,19)
• InChIKey: VJPBTZSOIXQEJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1,3-thiazol-4-yl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(2-methyl-1,3-thiazol-4-yl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide
• Synonyms: 2-(2-methyl-1,3-thiazol-4-yl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.694324
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6775289
• LogD (pH = 7.4): 2.679218
• Log P: 2.6792417
• Molar Refractivity: 84.0 cm^3
• Polarizability: 32.330666 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.79
• LOG S: -3.07
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 4