ethyl 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]piperidine-4-carboxylate

C15H21N3O4S — CID 108504264

IUPACethyl 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(=O)Nc2nc(C)c(C)s2)CC1
InChIInChI=1S/C15H21N3O4S/c1-4-22-14(21)11-5-7-18(8-6-11)13(20)12(19)17-15-16-9(2)10(3)23-15/h11H,4-8H2,1-3H3,(H,16,17,19)
InChIKeyONRQFXUAPKVUKK-UHFFFAOYSA-N
MW339.42 g/mol
LogP1.50
Rot. Bonds3

About ethyl 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]piperidine-4-carboxylate

ethyl 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]piperidine-4-carboxylate (PubChem CID 108504264) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is ethyl 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]piperidine-4-carboxylate
PubChem CID108504264
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Nameethyl 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(=O)Nc2nc(C)c(C)s2)CC1
InChIInChI=1S/C15H21N3O4S/c1-4-22-14(21)11-5-7-18(8-6-11)13(20)12(19)17-15-16-9(2)10(3)23-15/h11H,4-8H2,1-3H3,(H,16,17,19)
InChIKeyONRQFXUAPKVUKK-UHFFFAOYSA-N
XLogP1.50
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(4-methylpiperidin-1-yl)-2-oxoacetamide
CID 108504625
ethyl 1-[(Z)-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enoyl]piperidine-4-carboxylate
CID 108831190
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(3-methoxypiperidin-1-yl)-2-oxoacetamide
CID 136537954
ethyl 1-[2-(2,6-dimethylanilino)-2-oxoacetyl]piperidine-4-carboxylate
CID 44902571
ethyl 1-(2-anilino-2-oxoacetyl)piperidine-4-carboxylate
CID 44999677
ethyl 1-[2-oxo-2-(pyridin-3-ylamino)acetyl]piperidine-4-carboxylate
CID 44902348
ethyl 1-[2-(2-bromoanilino)-2-oxoacetyl]piperidine-4-carboxylate
CID 108504290
ethyl 1-[2-oxo-2-(4-piperidin-1-ylanilino)acetyl]piperidine-4-carboxylate
CID 108504241
ethyl 1-[2-oxo-2-(4-phenoxyanilino)acetyl]piperidine-4-carboxylate
CID 108504159
ethyl 1-[2-(4-butylanilino)-2-oxoacetyl]piperidine-4-carboxylate
CID 108502335
ethyl 1-[2-(4-chloro-2-methylanilino)-2-oxoacetyl]piperidine-4-carboxylate
CID 108504213
ethyl 1-(4,5-dimethyl-1,3-thiazol-2-yl)piperidine-3-carboxylate
CID 65168577

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]piperidine-4-carboxylate (CID 108504264) is ethyl 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C(=O)Nc2nc(C)c(C)s2)CC1.
What is the InChIKey of ethyl 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]piperidine-4-carboxylate?
The InChIKey is ONRQFXUAPKVUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4S/c1-4-22-14(21)11-5-7-18(8-6-11)13(20)12(19)17-15-16-9(2)10(3)23-15/h11H,4-8H2,1-3H3,(H,16,17,19).
What are the key properties of ethyl 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]piperidine-4-carboxylate?
ethyl 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]piperidine-4-carboxylate has a molecular weight of 339.42 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 108504264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).