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

• ChemBase ID: 732674
• Molecular Formular: C16H16N2OS3
• Molecular Mass: 348.50604
• Monoisotopic Mass: 348.04247614
• SMILES: n1c(scc1CN(C(=O)CCc1sccc1)C)c1sccc1
• Canonical SMILES: O=C(N(Cc1csc(n1)c1cccs1)C)CCc1cccs1
• InChI: InChI=1S/C16H16N2OS3/c1-18(15(19)7-6-13-4-2-8-20-13)10-12-11-22-16(17-12)14-5-3-9-21-14/h2-5,8-9,11H,6-7,10H2,1H3
• InChIKey: ADPZUIXPBWEIAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8754838
• LogD (pH = 7.4): 3.8755095
• Log P: 3.8755097
• Molar Refractivity: 101.9164 cm^3
• Polarizability: 35.731693 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.56
• LOG S: -4.78
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 6