2-[4-(ethanesulfonyl)piperazin-1-yl]-N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide

• ChemBase ID: 390835
• Molecular Formular: C12H21N5O3S3
• Molecular Mass: 379.52184
• Monoisotopic Mass: 379.08065256
• SMILES: S(=O)(=O)(N1CCN(CC(=O)Nc2sc(nn2)SCC)CC1)CC
• Canonical SMILES: CCSc1nnc(s1)NC(=O)CN1CCN(CC1)S(=O)(=O)CC
• InChI: InChI=1S/C12H21N5O3S3/c1-3-21-12-15-14-11(22-12)13-10(18)9-16-5-7-17(8-6-16)23(19,20)4-2/h3-9H2,1-2H3,(H,13,14,18)
• InChIKey: SVGYOQZCBSUPFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(ethanesulfonyl)piperazin-1-yl]-N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
• IUPAC Traditional name: 2-[4-(ethanesulfonyl)piperazin-1-yl]-N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
• Synonyms: 2-[4-(ethylsulfonyl)piperazin-1-yl]-N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.2509365
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.19963652
• LogD (pH = 7.4): 0.2046448
• Log P: 0.2052978
• Molar Refractivity: 94.9792 cm^3
• Polarizability: 36.22048 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.55
• LOG S: -3.29
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 6