N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[3-(thiophene-2-carbonyl)piperidin-1-yl]acetamide

• ChemBase ID: 847440
• Molecular Formular: C16H20N4O3S2
• Molecular Mass: 380.485
• Monoisotopic Mass: 380.09768252
• SMILES: c1(sc(nn1)COC)NC(=O)CN1CC(C(=O)c2sccc2)CCC1
• Canonical SMILES: COCc1nnc(s1)NC(=O)CN1CCCC(C1)C(=O)c1cccs1
• InChI: InChI=1S/C16H20N4O3S2/c1-23-10-14-18-19-16(25-14)17-13(21)9-20-6-2-4-11(8-20)15(22)12-5-3-7-24-12/h3,5,7,11H,2,4,6,8-10H2,1H3,(H,17,19,21)
• InChIKey: UJJSNZCSGLZGBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[3-(thiophene-2-carbonyl)piperidin-1-yl]acetamide
• IUPAC Traditional name: N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[3-(thiophene-2-carbonyl)piperidin-1-yl]acetamide
• Synonyms: N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[3-(2-thienylcarbonyl)piperidin-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.188845
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2447639
• LogD (pH = 7.4): 1.4036902
• Log P: 1.4068325
• Molar Refractivity: 98.9835 cm^3
• Polarizability: 36.800224 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.44
• LOG S: -3.21
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 7