3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1-methylpyrido[2,3-b][1,4]thiazin-2-one

C16H22N4O2S — CID 53148497

IUPAC3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1-methylpyrido[2,3-b][1,4]thiazin-2-one
SMILESCCN1CCN(C(=O)CC2Sc3ncccc3N(C)C2=O)CC1
InChIInChI=1S/C16H22N4O2S/c1-3-19-7-9-20(10-8-19)14(21)11-13-16(22)18(2)12-5-4-6-17-15(12)23-13/h4-6,13H,3,7-11H2,1-2H3
InChIKeyHGDMXHZAMIYLGK-UHFFFAOYSA-N
MW334.45 g/mol
LogP1.07
Rot. Bonds3

About 3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1-methylpyrido[2,3-b][1,4]thiazin-2-one

3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1-methylpyrido[2,3-b][1,4]thiazin-2-one (PubChem CID 53148497) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is 3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1-methylpyrido[2,3-b][1,4]thiazin-2-one.

Molecular Properties

Compound Name3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1-methylpyrido[2,3-b][1,4]thiazin-2-one
PubChem CID53148497
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Name3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1-methylpyrido[2,3-b][1,4]thiazin-2-one
SMILESCCN1CCN(C(=O)CC2Sc3ncccc3N(C)C2=O)CC1
InChIInChI=1S/C16H22N4O2S/c1-3-19-7-9-20(10-8-19)14(21)11-13-16(22)18(2)12-5-4-6-17-15(12)23-13/h4-6,13H,3,7-11H2,1-2H3
InChIKeyHGDMXHZAMIYLGK-UHFFFAOYSA-N
XLogP1.07
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1-methylpyrido[2,3-b][1,4]thiazin-2-one?
The IUPAC name of 3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1-methylpyrido[2,3-b][1,4]thiazin-2-one (CID 53148497) is 3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1-methylpyrido[2,3-b][1,4]thiazin-2-one.
What is the SMILES notation for 3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1-methylpyrido[2,3-b][1,4]thiazin-2-one?
The canonical SMILES for 3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1-methylpyrido[2,3-b][1,4]thiazin-2-one is CCN1CCN(C(=O)CC2Sc3ncccc3N(C)C2=O)CC1.
What is the InChIKey of 3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1-methylpyrido[2,3-b][1,4]thiazin-2-one?
The InChIKey is HGDMXHZAMIYLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-3-19-7-9-20(10-8-19)14(21)11-13-16(22)18(2)12-5-4-6-17-15(12)23-13/h4-6,13H,3,7-11H2,1-2H3.
What are the key properties of 3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1-methylpyrido[2,3-b][1,4]thiazin-2-one?
3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1-methylpyrido[2,3-b][1,4]thiazin-2-one has a molecular weight of 334.45 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1-methylpyrido[2,3-b][1,4]thiazin-2-one is sourced from PubChem (CID 53148497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).