2-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase ID: 683994
• Molecular Formular: C14H20N2O3S2
• Molecular Mass: 328.4502
• Monoisotopic Mass: 328.09153451
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: CC(c1scc(n1)CN(C(=O)CC1C=CS(=O)(=O)C1)C)C
• InChI: InChI=1S/C14H20N2O3S2/c1-10(2)14-15-12(8-20-14)7-16(3)13(17)6-11-4-5-21(18,19)9-11/h4-5,8,10-11H,6-7,9H2,1-3H3
• InChIKey: WCZWCVQEJLNLBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC Traditional name: 2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylacetamide
• Synonyms: 2-(1,1-dioxido-2,3-dihydro-3-thienyl)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.791735
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.45710677
• LogD (pH = 7.4): 0.45769385
• Log P: 0.45770136
• Molar Refractivity: 83.223 cm^3
• Polarizability: 32.758636 Å^3
• Polar Surface Area: 67.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.19
• LOG S: -3.07
• Polar Surface Area: 67.34 Å^2
• Rotatable Bonds: 5