N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 744083
• Molecular Formular: C16H24N6OS2
• Molecular Mass: 380.53136
• Monoisotopic Mass: 380.14530142
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1nnn(c1)CCC1CCCCN1
• InChI: InChI=1S/C16H24N6OS2/c1-24-11-15-19-13(10-25-15)8-18-16(23)14-9-22(21-20-14)7-5-12-4-2-3-6-17-12/h9-10,12,17H,2-8,11H2,1H3,(H,18,23)
• InChIKey: HIKGHGIPNQCXEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-1-[2-(piperidin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)-1-(2-piperidin-2-ylethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 2
• Log P: 0.84
• LOG S: -2.69
• Polar Surface Area: 84.73 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 11.546717
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.945567
• LogD (pH = 7.4): -1.5281647
• Log P: 1.0872028
• Molar Refractivity: 112.5432 cm^3
• Polarizability: 38.719822 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 8