N-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)acetamide

• ChemBase ID: 330583
• Molecular Formular: C21H30N4OS2
• Molecular Mass: 418.6191
• Monoisotopic Mass: 418.1861036
• SMILES: s1c(nnc1C)SCC(=O)N(CC1CN(CCc2c(C)cccc2)CCC1)C
• Canonical SMILES: O=C(N(CC1CCCN(C1)CCc1ccccc1C)C)CSc1nnc(s1)C
• InChI: InChI=1S/C21H30N4OS2/c1-16-7-4-5-9-19(16)10-12-25-11-6-8-18(14-25)13-24(3)20(26)15-27-21-23-22-17(2)28-21/h4-5,7,9,18H,6,8,10-15H2,1-3H3
• InChIKey: LZBYIISPHJFZRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)acetamide
• IUPAC Traditional name: N-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)acetamide
• Synonyms: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}methyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.79003
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.298639
• LogD (pH = 7.4): 1.0897937
• Log P: 3.046402
• Molar Refractivity: 120.489 cm^3
• Polarizability: 45.628357 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.62
• LOG S: -4.15
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 8