{5-[2-(4-acetylpiperazin-1-yl)pyridin-4-yl]-2-[(2-ethoxyphenyl)sulfanyl]phenyl}(hydroxy)nitroso

• ChemBase ID: 1934
• Molecular Formular: C25H27N4O4S
• Molecular Mass: 479.57128
• Monoisotopic Mass: 479.17530136
• SMILES: CCOc1ccccc1Sc1ccc(cc1[N](=O)O)c1ccnc(c1)N1CCN(CC1)C(=O)C
• Canonical SMILES: CCOc1ccccc1Sc1ccc(cc1[N](=O)O)c1ccnc(c1)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C25H27N4O4S/c1-3-33-22-6-4-5-7-24(22)34-23-9-8-19(16-21(23)29(31)32)20-10-11-26-25(17-20)28-14-12-27(13-15-28)18(2)30/h4-11,16-17H,3,12-15H2,1-2H3,(H,31,32)
• InChIKey: DMYWMMGDMOATRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-[2-(4-acetylpiperazin-1-yl)pyridin-4-yl]-2-[(2-ethoxyphenyl)sulfanyl]phenyl}(hydroxy)nitroso
• IUPAC Traditional name: 5-[2-(4-acetylpiperazin-1-yl)pyridin-4-yl]-2-[(2-ethoxyphenyl)sulfanyl]phenyl(hydroxy)nitroso
• Synonyms: 1-Acetyl-4-(4-{4-[(2-Ethoxyphenyl)Thio]-3-Nitrophenyl}Pyridin-2-Yl)Piperazine

Database IDs

• PubChem SID: 46504944; 160965389
• PubChem CID: 0

CALCULATED PROPERTIES

JChem

• H Acceptors: 0
• H Donor: 0
• Molar Refractivity: 135.4388 cm^3
• Polar Surface Area: 102.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 2.94
• LOG S: -4.43
• Solubility (Water): 1.77e-02 g/l

DETAILS

DrugBank - DB02177

Drug information: experimental