1-Acetyl-4-(4-{4-[(2-Ethoxyphenyl)Thio]-3-Nitrophenyl}Pyridin-2-Yl)Piperazine

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as pyridinylpiperazines. These are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring.

Pyridinylpiperazines

Organic compounds

Organoheterocyclic compounds

Diazinanes

Piperazines

Calculated Property

kind Value Source
logP 2.94 ALOGPS
logS -4.4 ALOGPS
Water Solubility 1.77e-02 g/l ALOGPS
IUPAC Name {5-[2-(4-acetylpiperazin-1-yl)pyridin-4-yl]-2-[(2-ethoxyphenyl)sulfanyl]phenyl}(hydroxy)nitroso ChemAxon
Traditional IUPAC Name 5-[2-(4-acetylpiperazin-1-yl)pyridin-4-yl]-2-[(2-ethoxyphenyl)sulfanyl]phenyl(hydroxy)nitroso ChemAxon
Molecular Weight 479.571 ChemAxon
Monoisotopic Weight 479.175301062 ChemAxon
SMILES CCOC1=CC=CC=C1SC1=CC=C(C=C1[N](O)=O)C1=CC=NC(=C1)N1CCN(CC1)C(C)=O ChemAxon
Molecular Formula C25H27N4O4S ChemAxon
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) ChemAxon
InChIKey InChIKey=DMYWMMGDMOATRV-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 102.18 ChemAxon
Refractivity 135.44 ChemAxon
Polarizability 51.66 ChemAxon
Rotatable Bond Count 7 ChemAxon
H Bond Acceptor Count 0 ChemAxon
H Bond Donor Count 0 ChemAxon
pKa (strongest acidic) 14.08 ChemAxon
pKa (strongest basic) 6.31 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 4 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 1 ChemAxon

Target within organism

  • Integrin alpha-L : in Human