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

• ChemBase ID: 526881
• Molecular Formular: C16H20N4O2S2
• Molecular Mass: 364.4856
• Monoisotopic Mass: 364.1027679
• SMILES: s1c(nnc1N)SCC(=O)N1C(c2cc(OC)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1C(=O)CSc1nnc(s1)N
• InChI: InChI=1S/C16H20N4O2S2/c1-22-12-6-4-5-11(9-12)13-7-2-3-8-20(13)14(21)10-23-16-19-18-15(17)24-16/h4-6,9,13H,2-3,7-8,10H2,1H3,(H2,17,18)
• InChIKey: UMSGOVVOQFTURD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.450412
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2000754
• LogD (pH = 7.4): 2.200077
• Log P: 2.200077
• Molar Refractivity: 98.5309 cm^3
• Polarizability: 36.977737 Å^3
• Polar Surface Area: 81.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.06
• LOG S: -4.47
• Polar Surface Area: 81.34 Å^2
• Rotatable Bonds: 5