N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide

• ChemBase ID: 826248
• Molecular Formular: C17H23N5O2S2
• Molecular Mass: 393.52682
• Monoisotopic Mass: 393.129317
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCSc1n(ccn1)C)Cc1sccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccs1)NCCSc1nccn1C
• InChI: InChI=1S/C17H23N5O2S2/c1-21-7-4-20-17(21)26-10-6-18-15(23)11-14-16(24)19-5-8-22(14)12-13-3-2-9-25-13/h2-4,7,9,14H,5-6,8,10-12H2,1H3,(H,18,23)(H,19,24)
• InChIKey: UOHRQOUUDYGOKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide
• Synonyms: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-2-[3-oxo-1-(2-thienylmethyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.708406
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.35987222
• LogD (pH = 7.4): 0.8001725
• Log P: 0.8541102
• Molar Refractivity: 103.9492 cm^3
• Polarizability: 40.052914 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.68
• LOG S: -2.37
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 8