N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase ID: 772483
• Molecular Formular: C23H24N6O2S
• Molecular Mass: 448.54066
• Monoisotopic Mass: 448.16814504
• SMILES: c12n(nc(s1)C)cc(n2)CNC(=O)CC1N(Cc2c3c(ccc2)cccc3)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc2c1cccc2)NCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C23H24N6O2S/c1-15-27-29-14-18(26-23(29)32-15)12-25-21(30)11-20-22(31)24-9-10-28(20)13-17-7-4-6-16-5-2-3-8-19(16)17/h2-8,14,20H,9-13H2,1H3,(H,24,31)(H,25,30)
• InChIKey: ROUOXTBLEZYBCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC Traditional name: N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• Synonyms: N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-2-[1-(1-naphthylmethyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.607297
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.17537193
• LogD (pH = 7.4): 1.5567633
• Log P: 1.7094581
• Molar Refractivity: 143.2158 cm^3
• Polarizability: 47.892548 Å^3
• Polar Surface Area: 91.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.08
• LOG S: -2.78
• Polar Surface Area: 91.63 Å^2
• Rotatable Bonds: 6