N-[3-(methylsulfanyl)propyl]-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide

• ChemBase ID: 604884
• Molecular Formular: C15H23N3O2S2
• Molecular Mass: 341.49202
• Monoisotopic Mass: 341.12316899
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCSC)Cc1sccc1
• Canonical SMILES: CSCCCNC(=O)CC1C(=O)NCCN1Cc1cccs1
• InChI: InChI=1S/C15H23N3O2S2/c1-21-8-3-5-16-14(19)10-13-15(20)17-6-7-18(13)11-12-4-2-9-22-12/h2,4,9,13H,3,5-8,10-11H2,1H3,(H,16,19)(H,17,20)
• InChIKey: OKNGAFCDISHLBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(methylsulfanyl)propyl]-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-[3-(methylsulfanyl)propyl]-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide
• Synonyms: N-[3-(methylthio)propyl]-2-[3-oxo-1-(2-thienylmethyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.996169
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.13370295
• LogD (pH = 7.4): 0.85159785
• Log P: 0.9026379
• Molar Refractivity: 91.4106 cm^3
• Polarizability: 35.537354 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.92
• LOG S: -1.65
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7