2,2-dimethyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)cyclopropane-1-carboxamide

• ChemBase ID: 397746
• Molecular Formular: C12H18N2OS2
• Molecular Mass: 270.41412
• Monoisotopic Mass: 270.08605521
• SMILES: C1(C(C1)C(=O)NCc1nc(sc1)CSC)(C)C
• Canonical SMILES: CSCc1scc(n1)CNC(=O)C1CC1(C)C
• InChI: InChI=1S/C12H18N2OS2/c1-12(2)4-9(12)11(15)13-5-8-6-17-10(14-8)7-16-3/h6,9H,4-5,7H2,1-3H3,(H,13,15)
• InChIKey: IZSVMUVGACXPEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)cyclopropane-1-carboxamide
• IUPAC Traditional name: 2,2-dimethyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)cyclopropane-1-carboxamide
• Synonyms: 2,2-dimethyl-N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.862331
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7615774
• LogD (pH = 7.4): 1.7616266
• Log P: 1.7616273
• Molar Refractivity: 72.0052 cm^3
• Polarizability: 28.23329 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.67
• LOG S: -2.6
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 5