Molecule ID: 3025986

IUPAC Name: N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide

Description: The molecule is a secondary carboxamide resulting from the formal condensation of the carboxy group of piperidine-4-carboxylic acid with the amino group of 5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-amine. It is an ATP-competitive inhibitor of CDK2, CDK7 and CDK9 kinases and exhibits anti-cancer properties. It has a role as an apoptosis inducer, an antineoplastic agent, an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor and an angiogenesis inhibitor. It is a piperidinecarboxamide, a member of 1,3-oxazoles, a member of 1,3-thiazoles, an organic sulfide and a secondary carboxamide.

SMILES: CC(C)(C)c1cnc(CSc2cnc(N=C(O)C3CCNCC3)s2)o1

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

InChI: InChI=1S/C17H24N4O2S2/c1-17(2,3)12-8-19-13(23-12)10-24-14-9-20-16(25-14)21-15(22)11-4-6-18-7-5-11/h8-9,11,18H,4-7,10H2,1-3H3,(H,20,21,22)

Molecular Properties:
- Polar Surface Area: 134.0 Ų
- LogP: 3.0