2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 702765
• Molecular Formular: C14H18N6OS2
• Molecular Mass: 350.46232
• Monoisotopic Mass: 350.09835123
• SMILES: s1c(nnc1N)SCC(=O)N1CCN(Cc2ncccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccn1)CSc1nnc(s1)N
• InChI: InChI=1S/C14H18N6OS2/c15-13-17-18-14(23-13)22-10-12(21)20-7-5-19(6-8-20)9-11-3-1-2-4-16-11/h1-4H,5-10H2,(H2,15,17)
• InChIKey: LJSINHJMVIMLOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
• Synonyms: 5-({2-oxo-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethyl}thio)-1,3,4-thiadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.450417
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.054919764
• LogD (pH = 7.4): 0.15507235
• Log P: 0.15853418
• Molar Refractivity: 93.6265 cm^3
• Polarizability: 35.100544 Å^3
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.46
• LOG S: -0.85
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 5