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

C17H19F2N3O4S — CID 144983983

IUPACtert-butyl 6-[[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate
SMILESCCOC(=O)C(F)(F)c1csc(Nc2ccc(C(=O)OC(C)(C)C)cn2)n1
InChIInChI=1S/C17H19F2N3O4S/c1-5-25-14(24)17(18,19)11-9-27-15(21-11)22-12-7-6-10(8-20-12)13(23)26-16(2,3)4/h6-9H,5H2,1-4H3,(H,20,21,22)
InChIKeyFQJSJQXIJHSNHA-UHFFFAOYSA-N
MW399.42 g/mol
LogP3.89
Rot. Bonds6

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

tert-butyl 6-[[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate (PubChem CID 144983983) has the molecular formula C17H19F2N3O4S and a molecular weight of 399.42 g/mol. Its IUPAC name is tert-butyl 6-[[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate
PubChem CID144983983
Molecular FormulaC17H19F2N3O4S
Molecular Weight399.42 g/mol
Exact Mass399.11
IUPAC Nametert-butyl 6-[[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate
SMILESCCOC(=O)C(F)(F)c1csc(Nc2ccc(C(=O)OC(C)(C)C)cn2)n1
InChIInChI=1S/C17H19F2N3O4S/c1-5-25-14(24)17(18,19)11-9-27-15(21-11)22-12-7-6-10(8-20-12)13(23)26-16(2,3)4/h6-9H,5H2,1-4H3,(H,20,21,22)
InChIKeyFQJSJQXIJHSNHA-UHFFFAOYSA-N
XLogP3.89
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate?
The IUPAC name of tert-butyl 6-[[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate (CID 144983983) is tert-butyl 6-[[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 6-[[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 6-[[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate is CCOC(=O)C(F)(F)c1csc(Nc2ccc(C(=O)OC(C)(C)C)cn2)n1.
What is the InChIKey of tert-butyl 6-[[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate?
The InChIKey is FQJSJQXIJHSNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3O4S/c1-5-25-14(24)17(18,19)11-9-27-15(21-11)22-12-7-6-10(8-20-12)13(23)26-16(2,3)4/h6-9H,5H2,1-4H3,(H,20,21,22).
What are the key properties of tert-butyl 6-[[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate?
tert-butyl 6-[[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate has a molecular weight of 399.42 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 144983983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).