[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)amine

• ChemBase ID: 662064
• Molecular Formular: C13H20N4OS2
• Molecular Mass: 312.4541
• Monoisotopic Mass: 312.10785328
• SMILES: c1(nc(sc1C)C)C(N(Cc1nc(no1)CSC)C)C
• Canonical SMILES: CSCc1noc(n1)CN(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C13H20N4OS2/c1-8(13-9(2)20-10(3)14-13)17(4)6-12-15-11(7-19-5)16-18-12/h8H,6-7H2,1-5H3
• InChIKey: LCJOINNUXUVXTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• IUPAC Traditional name: [1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• Synonyms: 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methyl-N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.605706
• LogD (pH = 7.4): 2.82706
• Log P: 2.8307576
• Molar Refractivity: 84.9381 cm^3
• Polarizability: 31.995438 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.18
• LOG S: -2.33
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 6