1-{3-[(4-pyridin-2-ylpiperazin-1-yl)sulfonyl]phenyl}-3-(1,3-thiazol-2-yl)urea

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 1.78 ALOGPS
logS -3.4 ALOGPS
Water Solubility 1.70e-01 g/l ALOGPS
logP 2.63 ChemAxon
IUPAC Name 1-(3-{[4-(pyridin-2-yl)piperazin-1-yl]sulfonyl}phenyl)-3-(1,3-thiazol-2-yl)urea ChemAxon
Traditional IUPAC Name 1-{3-[4-(pyridin-2-yl)piperazin-1-ylsulfonyl]phenyl}-3-(1,3-thiazol-2-yl)urea ChemAxon
Molecular Weight 444.531 ChemAxon
Monoisotopic Weight 444.103829916 ChemAxon
SMILES O=C(NC1=NC=CS1)NC1=CC(=CC=C1)S(=O)(=O)N1CCN(CC1)C1=CC=CC=N1 ChemAxon
Molecular Formula C19H20N6O3S2 ChemAxon
InChI InChI=1S/C19H20N6O3S2/c26-18(23-19-21-8-13-29-19)22-15-4-3-5-16(14-15)30(27,28)25-11-9-24(10-12-25)17-6-1-2-7-20-17/h1-8,13-14H,9-12H2,(H2,21,22,23,26) ChemAxon
InChIKey InChIKey=NJPVZSIGDRLLTD-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 107.53 ChemAxon
Refractivity 117.39 ChemAxon
Polarizability 45.7 ChemAxon
Rotatable Bond Count 4 ChemAxon
H Bond Acceptor Count 6 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 10.1 ChemAxon
pKa (strongest basic) 6.42 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 4 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Phenylalanine–tRNA ligase alpha subunit : in Staphylococcus haemolyticus (strain JCSC1435)
  • Phenylalanine–tRNA ligase beta subunit : in Staphylococcus haemolyticus (strain JCSC1435)