ethyl 4-[[2-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)acetyl]amino]piperidine-1-carboxylate

C17H22N4O4S — CID 5307713

IUPACethyl 4-[[2-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CN2C(=O)CSc3ncccc32)CC1
InChIInChI=1S/C17H22N4O4S/c1-2-25-17(24)20-8-5-12(6-9-20)19-14(22)10-21-13-4-3-7-18-16(13)26-11-15(21)23/h3-4,7,12H,2,5-6,8-11H2,1H3,(H,19,22)
InChIKeyLKOLTGILKFYJQL-UHFFFAOYSA-N
MW378.45 g/mol
LogP1.26
Rot. Bonds4

About ethyl 4-[[2-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)acetyl]amino]piperidine-1-carboxylate

ethyl 4-[[2-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)acetyl]amino]piperidine-1-carboxylate (PubChem CID 5307713) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is ethyl 4-[[2-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)acetyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)acetyl]amino]piperidine-1-carboxylate
PubChem CID5307713
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Nameethyl 4-[[2-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CN2C(=O)CSc3ncccc32)CC1
InChIInChI=1S/C17H22N4O4S/c1-2-25-17(24)20-8-5-12(6-9-20)19-14(22)10-21-13-4-3-7-18-16(13)26-11-15(21)23/h3-4,7,12H,2,5-6,8-11H2,1H3,(H,19,22)
InChIKeyLKOLTGILKFYJQL-UHFFFAOYSA-N
XLogP1.26
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)acetyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)acetyl]amino]piperidine-1-carboxylate (CID 5307713) is ethyl 4-[[2-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)acetyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)acetyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)acetyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)CN2C(=O)CSc3ncccc32)CC1.
What is the InChIKey of ethyl 4-[[2-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)acetyl]amino]piperidine-1-carboxylate?
The InChIKey is LKOLTGILKFYJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-2-25-17(24)20-8-5-12(6-9-20)19-14(22)10-21-13-4-3-7-18-16(13)26-11-15(21)23/h3-4,7,12H,2,5-6,8-11H2,1H3,(H,19,22).
What are the key properties of ethyl 4-[[2-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)acetyl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)acetyl]amino]piperidine-1-carboxylate has a molecular weight of 378.45 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)acetyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 5307713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).