Molecule ID: 137333891

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

Description: The molecule is a secondary carboxamide resulting from the formal condensation of the carboxy group of 1-(N,N-dimethylglycyl)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 a CDKL5 and CDK16 kinase inhibitor. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a member of 1,3-thiazoles, a N-acylpiperidine, an organic sulfide, a tertiary amino compound, a secondary carboxamide and a member of 1,3-oxazoles.

SMILES: CN(C)CC(=O)N1CCC(C(O)=Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)CC1

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

InChI: InChI=1S/C21H31N5O3S2/c1-21(2,3)15-10-22-16(29-15)13-30-18-11-23-20(31-18)24-19(28)14-6-8-26(9-7-14)17(27)12-25(4)5/h10-11,14H,6-9,12-13H2,1-5H3,(H,23,24,28)

Molecular Properties:
- Polar Surface Area: 145.0 Ų
- LogP: 3.0