1-(3-(2,4-DIMETHYLTHIAZOL-5-YL)-4-OXO-2,4-DIHYDROINDENO[1,2-C]PYRAZOL-5-YL)-3-(4-METHYLPIPERAZIN-1-YL)UREA

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as 2,4,5-trisubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only.

2,4,5-trisubstituted thiazoles

Organic compounds

Organoheterocyclic compounds

Azoles

Thiazoles

Calculated Property

kind Value Source
logP 2.06 ALOGPS
logS -4.2 ALOGPS
Water Solubility 3.03e-02 g/l ALOGPS
logP 1.54 ChemAxon
IUPAC Name 3-[3-(dimethyl-1,3-thiazol-5-yl)-4-oxo-2H,4H-indeno[1,2-c]pyrazol-5-yl]-1-(4-methylpiperazin-1-yl)urea ChemAxon
Traditional IUPAC Name 3-[3-(dimethyl-1,3-thiazol-5-yl)-4-oxo-2H-indeno[1,2-c]pyrazol-5-yl]-1-(4-methylpiperazin-1-yl)urea ChemAxon
Molecular Weight 437.518 ChemAxon
Monoisotopic Weight 437.163393705 ChemAxon
SMILES CN1CCN(CC1)NC(=O)NC1=CC=CC2=C1C(=O)C1=C(NN=C21)C1=C(C)N=C(C)S1 ChemAxon
Molecular Formula C21H23N7O2S ChemAxon
InChI InChI=1S/C21H23N7O2S/c1-11-20(31-12(2)22-11)18-16-17(24-25-18)13-5-4-6-14(15(13)19(16)29)23-21(30)26-28-9-7-27(3)8-10-28/h4-6H,7-10H2,1-3H3,(H,24,25)(H2,23,26,30) ChemAxon
InChIKey InChIKey=KRKQVGZXTNLQSV-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 106.25 ChemAxon
Refractivity 120.75 ChemAxon
Polarizability 46.71 ChemAxon
Rotatable Bond Count 3 ChemAxon
H Bond Acceptor Count 6 ChemAxon
H Bond Donor Count 3 ChemAxon
pKa (strongest acidic) 8.74 ChemAxon
pKa (strongest basic) 6.63 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 5 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Cyclin-dependent kinase 2 : in Human