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

• ChemBase ID: 356256
• Molecular Formular: C16H16N2OS3
• Molecular Mass: 348.50604
• Monoisotopic Mass: 348.04247614
• SMILES: n1c(scc1CN(C(=O)CCc1cscc1)C)c1sccc1
• Canonical SMILES: CN(C(=O)CCc1ccsc1)Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C16H16N2OS3/c1-18(15(19)5-4-12-6-8-20-10-12)9-13-11-22-16(17-13)14-3-2-7-21-14/h2-3,6-8,10-11H,4-5,9H2,1H3
• InChIKey: WXYOMGWFTIODTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-3-(thiophen-3-yl)propanamide
• IUPAC Traditional name: N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-3-(thiophen-3-yl)propanamide
• Synonyms: N-methyl-3-(3-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): 3.7430441
• LogD (pH = 7.4): 3.74307
• Log P: 3.7430704
• Molar Refractivity: 101.9783 cm^3
• Polarizability: 35.730293 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