N-benzyl-2,5-dimethyl-N-(1,3-thiazol-2-ylmethyl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 694051
• Molecular Formular: C17H17N3OS2
• Molecular Mass: 343.46638
• Monoisotopic Mass: 343.08130418
• SMILES: c1(C(=O)N(Cc2nccs2)Cc2ccccc2)nc(sc1C)C
• Canonical SMILES: Cc1nc(c(s1)C)C(=O)N(Cc1nccs1)Cc1ccccc1
• InChI: InChI=1S/C17H17N3OS2/c1-12-16(19-13(2)23-12)17(21)20(11-15-18-8-9-22-15)10-14-6-4-3-5-7-14/h3-9H,10-11H2,1-2H3
• InChIKey: UNMROBVONFSYMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2,5-dimethyl-N-(1,3-thiazol-2-ylmethyl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-benzyl-2,5-dimethyl-N-(1,3-thiazol-2-ylmethyl)-1,3-thiazole-4-carboxamide
• Synonyms: N-benzyl-2,5-dimethyl-N-(1,3-thiazol-2-ylmethyl)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2655046
• LogD (pH = 7.4): 3.2657096
• Log P: 3.2657123
• Molar Refractivity: 93.0238 cm^3
• Polarizability: 35.139706 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.75
• LOG S: -4.05
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 5