5-[1-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-4-methyl-N-[(3-methylthiophen-2-yl)methyl]-1,3-thiazol-2-amine

• ChemBase ID: 334801
• Molecular Formular: C20H18N4O2S2
• Molecular Mass: 410.51252
• Monoisotopic Mass: 410.08711784
• SMILES: c1(c2nn(cc2)c2cc3c(OCO3)cc2)c(nc(s1)NCc1c(ccs1)C)C
• Canonical SMILES: Cc1nc(sc1c1ccn(n1)c1ccc2c(c1)OCO2)NCc1sccc1C
• InChI: InChI=1S/C20H18N4O2S2/c1-12-6-8-27-18(12)10-21-20-22-13(2)19(28-20)15-5-7-24(23-15)14-3-4-16-17(9-14)26-11-25-16/h3-9H,10-11H2,1-2H3,(H,21,22)
• InChIKey: NHLSYWWCNUGKQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-4-methyl-N-[(3-methylthiophen-2-yl)methyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-[1-(2H-1,3-benzodioxol-5-yl)pyrazol-3-yl]-4-methyl-N-[(3-methylthiophen-2-yl)methyl]-1,3-thiazol-2-amine
• Synonyms: 5-[1-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-4-methyl-N-[(3-methyl-2-thienyl)methyl]-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.129129
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.8091464
• LogD (pH = 7.4): 4.810035
• Log P: 4.8100467
• Molar Refractivity: 110.7456 cm^3
• Polarizability: 43.338856 Å^3
• Polar Surface Area: 61.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.97
• LOG S: -6.81
• Polar Surface Area: 61.2 Å^2
• Rotatable Bonds: 5