N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide

• ChemBase ID: 433464
• Molecular Formular: C21H28N4O2S
• Molecular Mass: 400.53762
• Monoisotopic Mass: 400.19329716
• SMILES: C1(C(=O)NCCN1CCc1ccccc1)CC(=O)NCCCc1c(ncs1)C
• Canonical SMILES: O=C(CC1N(CCNC1=O)CCc1ccccc1)NCCCc1scnc1C
• InChI: InChI=1S/C21H28N4O2S/c1-16-19(28-15-24-16)8-5-10-22-20(26)14-18-21(27)23-11-13-25(18)12-9-17-6-3-2-4-7-17/h2-4,6-7,15,18H,5,8-14H2,1H3,(H,22,26)(H,23,27)
• InChIKey: GOJBBUFBHNAMDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• Synonyms: N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2-[3-oxo-1-(2-phenylethyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.132131
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.25980285
• LogD (pH = 7.4): 1.536897
• Log P: 1.6504867
• Molar Refractivity: 111.145 cm^3
• Polarizability: 42.85798 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.53
• LOG S: -2.88
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 9