Molecule ID: 24951610

IUPAC Name: 2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-ylpyridin-3-yl)-1,3-thiazole-4-carboxamide

Description: The molecule is an aromatic amide obtained by formal condensation of the amino group of 2-(6-methoxy-1-oxo-1,3-dihydro-2H-isoindol-2-yl)-1,3-thiazole-4-carboxylic acid with the primary amino group of 4-(piperazin-1-yl)pyridin-3-amine. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor and an antineoplastic agent. It is an aromatic amide, an aminopyridine, a N-arylpiperazine, a member of 1,3-thiazoles, an aromatic ether, a gamma-lactam and a member of isoindoles.

SMILES: COc1ccc2c(c1)C(=O)N(c1nc(C(O)=Nc3cnccc3N3CCNCC3)cs1)C2

SELFIES: [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch2][Ring1][P][C][=N][C][Branch2][Ring1][=Branch1][C][Branch1][C][O][=N][C][=C][N][=C][C][=C][Ring1][=Branch1][N][C][C][N][C][C][Ring1][=Branch1][=C][S][Ring2][Ring1][Ring2][C][Ring2][Ring1][O]

InChI: InChI=1S/C22H22N6O3S/c1-31-15-3-2-14-12-28(21(30)16(14)10-15)22-26-18(13-32-22)20(29)25-17-11-24-5-4-19(17)27-8-6-23-7-9-27/h2-5,10-11,13,23H,6-9,12H2,1H3,(H,25,29)

Molecular Properties:
- Polar Surface Area: 128.0 Ų
- LogP: 1.4