tert-butyl 6-[[4-(2-ethoxy-2-oxoacetyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate

C17H19N3O5S — CID 144983982

IUPACtert-butyl 6-[[4-(2-ethoxy-2-oxoacetyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate
SMILESCCOC(=O)C(=O)c1csc(Nc2ccc(C(=O)OC(C)(C)C)cn2)n1
InChIInChI=1S/C17H19N3O5S/c1-5-24-15(23)13(21)11-9-26-16(19-11)20-12-7-6-10(8-18-12)14(22)25-17(2,3)4/h6-9H,5H2,1-4H3,(H,18,19,20)
InChIKeyFATSXVUHFZUGBO-UHFFFAOYSA-N
MW377.42 g/mol
LogP2.98
Rot. Bonds6

About tert-butyl 6-[[4-(2-ethoxy-2-oxoacetyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate

tert-butyl 6-[[4-(2-ethoxy-2-oxoacetyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate (PubChem CID 144983982) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is tert-butyl 6-[[4-(2-ethoxy-2-oxoacetyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[[4-(2-ethoxy-2-oxoacetyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate
PubChem CID144983982
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Nametert-butyl 6-[[4-(2-ethoxy-2-oxoacetyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate
SMILESCCOC(=O)C(=O)c1csc(Nc2ccc(C(=O)OC(C)(C)C)cn2)n1
InChIInChI=1S/C17H19N3O5S/c1-5-24-15(23)13(21)11-9-26-16(19-11)20-12-7-6-10(8-18-12)14(22)25-17(2,3)4/h6-9H,5H2,1-4H3,(H,18,19,20)
InChIKeyFATSXVUHFZUGBO-UHFFFAOYSA-N
XLogP2.98
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 6-[[4-(2-ethoxy-2-oxoacetyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[4-(2-ethoxy-2-oxoacetyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate?
The IUPAC name of tert-butyl 6-[[4-(2-ethoxy-2-oxoacetyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate (CID 144983982) is tert-butyl 6-[[4-(2-ethoxy-2-oxoacetyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 6-[[4-(2-ethoxy-2-oxoacetyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 6-[[4-(2-ethoxy-2-oxoacetyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate is CCOC(=O)C(=O)c1csc(Nc2ccc(C(=O)OC(C)(C)C)cn2)n1.
What is the InChIKey of tert-butyl 6-[[4-(2-ethoxy-2-oxoacetyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate?
The InChIKey is FATSXVUHFZUGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S/c1-5-24-15(23)13(21)11-9-26-16(19-11)20-12-7-6-10(8-18-12)14(22)25-17(2,3)4/h6-9H,5H2,1-4H3,(H,18,19,20).
What are the key properties of tert-butyl 6-[[4-(2-ethoxy-2-oxoacetyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate?
tert-butyl 6-[[4-(2-ethoxy-2-oxoacetyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate has a molecular weight of 377.42 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[4-(2-ethoxy-2-oxoacetyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 144983982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).