N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase ID: 339121
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: n1c(sc(c1C)C)CCNC(=O)CC1N(Cc2cocc2)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccoc1)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C18H24N4O3S/c1-12-13(2)26-17(21-12)3-5-19-16(23)9-15-18(24)20-6-7-22(15)10-14-4-8-25-11-14/h4,8,11,15H,3,5-7,9-10H2,1-2H3,(H,19,23)(H,20,24)
• InChIKey: XONALQWBWIXLGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC Traditional name: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• Synonyms: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-[1-(3-furylmethyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.361869
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.019266743
• LogD (pH = 7.4): 0.5777111
• Log P: 0.5924418
• Molar Refractivity: 98.692 cm^3
• Polarizability: 37.935585 Å^3
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.46
• LOG S: -1.7
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 7