2-methyl-N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 443954
• Molecular Formular: C21H25N3O2S2
• Molecular Mass: 415.5721
• Monoisotopic Mass: 415.13881906
• SMILES: c1(nc(sc1)C)C(=O)NCC(Oc1cc(CN(Cc2cscc2)C)ccc1)C
• Canonical SMILES: CN(Cc1cscc1)Cc1cccc(c1)OC(CNC(=O)c1csc(n1)C)C
• InChI: InChI=1S/C21H25N3O2S2/c1-15(10-22-21(25)20-14-28-16(2)23-20)26-19-6-4-5-17(9-19)11-24(3)12-18-7-8-27-13-18/h4-9,13-15H,10-12H2,1-3H3,(H,22,25)
• InChIKey: IWVZCEKWSCKVMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-methyl-N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]-1,3-thiazole-4-carboxamide
• Synonyms: 2-methyl-N-[2-(3-{[methyl(3-thienylmethyl)amino]methyl}phenoxy)propyl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.61232
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1473491
• LogD (pH = 7.4): 2.920092
• Log P: 3.7222066
• Molar Refractivity: 114.5423 cm^3
• Polarizability: 43.805603 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.96
• LOG S: -4.59
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 9