3-(4-methyl-1,3-thiazol-5-yl)-N-[(3-methylphenyl)(thiophen-2-yl)methyl]propanamide

• ChemBase ID: 552643
• Molecular Formular: C19H20N2OS2
• Molecular Mass: 356.5049
• Monoisotopic Mass: 356.10170527
• SMILES: n1c(c(sc1)CCC(=O)NC(c1sccc1)c1cc(ccc1)C)C
• Canonical SMILES: O=C(NC(c1cccs1)c1cccc(c1)C)CCc1scnc1C
• InChI: InChI=1S/C19H20N2OS2/c1-13-5-3-6-15(11-13)19(17-7-4-10-23-17)21-18(22)9-8-16-14(2)20-12-24-16/h3-7,10-12,19H,8-9H2,1-2H3,(H,21,22)
• InChIKey: YPZSIBOQXKGLEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1,3-thiazol-5-yl)-N-[(3-methylphenyl)(thiophen-2-yl)methyl]propanamide
• IUPAC Traditional name: 3-(4-methyl-1,3-thiazol-5-yl)-N-[(3-methylphenyl)(thiophen-2-yl)methyl]propanamide
• Synonyms: N-[(3-methylphenyl)(2-thienyl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.763288
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3295813
• LogD (pH = 7.4): 4.329909
• Log P: 4.3299146
• Molar Refractivity: 99.25 cm^3
• Polarizability: 38.033203 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.43
• LOG S: -4.73
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 6