5-acetyl-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]thiophene-2-carboxamide

• ChemBase ID: 670342
• Molecular Formular: C18H16N2O2S2
• Molecular Mass: 356.46184
• Monoisotopic Mass: 356.06531976
• SMILES: s1c(C(=O)NCc2nc(sc2)Cc2ccccc2)ccc1C(=O)C
• Canonical SMILES: O=C(c1ccc(s1)C(=O)C)NCc1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H16N2O2S2/c1-12(21)15-7-8-16(24-15)18(22)19-10-14-11-23-17(20-14)9-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,19,22)
• InChIKey: LNERSWRRRRSRFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]thiophene-2-carboxamide
• IUPAC Traditional name: 5-acetyl-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]thiophene-2-carboxamide
• Synonyms: 5-acetyl-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 36.17283 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.087729
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0722713
• LogD (pH = 7.4): 3.072667
• Log P: 3.0726728
• Molar Refractivity: 95.5713 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 3.01
• LOG S: -4.37