N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]acetamide

• ChemBase ID: 667855
• Molecular Formular: C14H19N5OS3
• Molecular Mass: 369.52856
• Monoisotopic Mass: 369.07517325
• SMILES: c12nc(sc1CCCC2NCC(=O)Nc1sc(nn1)SCC)C
• Canonical SMILES: CCSc1nnc(s1)NC(=O)CNC1CCCc2c1nc(s2)C
• InChI: InChI=1S/C14H19N5OS3/c1-3-21-14-19-18-13(23-14)17-11(20)7-15-9-5-4-6-10-12(9)16-8(2)22-10/h9,15H,3-7H2,1-2H3,(H,17,18,20)
• InChIKey: CYQLDJAKBRDLNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]acetamide
• IUPAC Traditional name: N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]acetamide
• Synonyms: N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]-2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.253152
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2330451
• LogD (pH = 7.4): 2.494789
• Log P: 2.605424
• Molar Refractivity: 96.8243 cm^3
• Polarizability: 36.20302 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.02
• LOG S: -3.62
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 6