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CHEBI:143123 - N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)-1-(N,N-dimethylglycyl)piperidine-4-carboxamide

ChEBI IDCHEBI:143123
ChEBI NameN-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)-1-(N,N-dimethylglycyl)piperidine-4-carboxamide
Stars
ASCII NameN-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)-1-(N,N-dimethylglycyl)piperidine-4-carboxamide
DefinitionA 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.
Last Modified6 March 2019
SubmitterTim Willson
DownloadsMolfile
FormulaC21H31N5O3S2
Net Charge0
Average Mass465.645
Monoisotopic Mass465.18683
SMILESCN(C)CC(=O)N1CCC(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)CC1
InChIInChI=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)
InChIKeyOVUKTADEDLYYEZ-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
EC 2.7.11.22 (cyclin-dependent kinase) inhibitor  An EC 2.7.11.* (protein-serine/threonine kinase) inhibitor that interferes with the action of cyclin-dependent kinase (EC 2.7.11.22).
ChEBI Ontology
Outgoing Relation(s)
N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)-1-(N,N-dimethylglycyl)piperidine-4-carboxamide (CHEBI:143123) has role EC 2.7.11.22 (cyclin-dependent kinase) inhibitor (CHEBI:82665)
N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)-1-(N,N-dimethylglycyl)piperidine-4-carboxamide (CHEBI:143123) is a N-acylpiperidine (CHEBI:48591)
N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)-1-(N,N-dimethylglycyl)piperidine-4-carboxamide (CHEBI:143123) is a 1,3-oxazoles (CHEBI:46812)
N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)-1-(N,N-dimethylglycyl)piperidine-4-carboxamide (CHEBI:143123) is a 1,3-thiazoles (CHEBI:38418)
N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)-1-(N,N-dimethylglycyl)piperidine-4-carboxamide (CHEBI:143123) is a organic sulfide (CHEBI:16385)
N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)-1-(N,N-dimethylglycyl)piperidine-4-carboxamide (CHEBI:143123) is a secondary carboxamide (CHEBI:140325)
N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)-1-(N,N-dimethylglycyl)piperidine-4-carboxamide (CHEBI:143123) is a tertiary amino compound (CHEBI:50996)
IUPAC Name 
N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)-1-(N,N-dimethylglycyl)piperidine-4-carboxamide
Synonym  Source
UNC-CAF-204ChEBI