2-benzyl-N-(2-methylpropyl)-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 512136
• Molecular Formular: C21H23N3OS
• Molecular Mass: 365.49182
• Monoisotopic Mass: 365.15618337
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)N(Cc1ncccc1)CC(C)C
• Canonical SMILES: CC(CN(C(=O)c1csc(n1)Cc1ccccc1)Cc1ccccn1)C
• InChI: InChI=1S/C21H23N3OS/c1-16(2)13-24(14-18-10-6-7-11-22-18)21(25)19-15-26-20(23-19)12-17-8-4-3-5-9-17/h3-11,15-16H,12-14H2,1-2H3
• InChIKey: ZZCOLEXGBFGUDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-N-(2-methylpropyl)-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-benzyl-N-(2-methylpropyl)-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
• Synonyms: 2-benzyl-N-isobutyl-N-(2-pyridinylmethyl)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0881877
• LogD (pH = 7.4): 4.105634
• Log P: 4.1058617
• Molar Refractivity: 104.6065 cm^3
• Polarizability: 40.201107 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.72
• LOG S: -2.89
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 7