N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-{methyl[1-(1,3-thiazol-2-yl)ethyl]amino}acetamide

• ChemBase ID: 332973
• Molecular Formular: C12H17N5OS3
• Molecular Mass: 343.49128
• Monoisotopic Mass: 343.05952319
• SMILES: c1(sc(nn1)SCC)NC(=O)CN(C(c1nccs1)C)C
• Canonical SMILES: CCSc1nnc(s1)NC(=O)CN(C(c1nccs1)C)C
• InChI: InChI=1S/C12H17N5OS3/c1-4-19-12-16-15-11(21-12)14-9(18)7-17(3)8(2)10-13-5-6-20-10/h5-6,8H,4,7H2,1-3H3,(H,14,15,18)
• InChIKey: IMPULZZYMDHWEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-{methyl[1-(1,3-thiazol-2-yl)ethyl]amino}acetamide
• IUPAC Traditional name: N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-{methyl[1-(1,3-thiazol-2-yl)ethyl]amino}acetamide
• Synonyms: N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]-2-{methyl[1-(1,3-thiazol-2-yl)ethyl]amino}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.250875
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9555848
• LogD (pH = 7.4): 2.1487324
• Log P: 2.1524446
• Molar Refractivity: 89.8264 cm^3
• Polarizability: 33.415714 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.42
• LOG S: -2.91
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 7