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

• ChemBase ID: 468664
• Molecular Formular: C16H20N4OS2
• Molecular Mass: 348.4862
• Monoisotopic Mass: 348.10785328
• SMILES: s1c(nnc1N)SCC(=O)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: Nc1nnc(s1)SCC(=O)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C16H20N4OS2/c17-15-18-19-16(23-15)22-11-14(21)20-9-4-7-13(8-10-20)12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2,(H2,17,18)
• InChIKey: BTQRNGAEFUBSGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.450418
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4388983
• LogD (pH = 7.4): 2.4388998
• Log P: 2.4389
• Molar Refractivity: 97.0295 cm^3
• Polarizability: 36.27749 Å^3
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.59
• LOG S: -4.81
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 4