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

C16H21N3O2S — CID 53148519

IUPAC3-[2-(azepan-1-yl)-2-oxoethyl]-1-methylpyrido[2,3-b][1,4]thiazin-2-one
SMILESCN1C(=O)C(CC(=O)N2CCCCCC2)Sc2ncccc21
InChIInChI=1S/C16H21N3O2S/c1-18-12-7-6-8-17-15(12)22-13(16(18)21)11-14(20)19-9-4-2-3-5-10-19/h6-8,13H,2-5,9-11H2,1H3
InChIKeyAFNHJNCPKUDOMJ-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.31
Rot. Bonds2

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

3-[2-(azepan-1-yl)-2-oxoethyl]-1-methylpyrido[2,3-b][1,4]thiazin-2-one (PubChem CID 53148519) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)-2-oxoethyl]-1-methylpyrido[2,3-b][1,4]thiazin-2-one.

Molecular Properties

Compound Name3-[2-(azepan-1-yl)-2-oxoethyl]-1-methylpyrido[2,3-b][1,4]thiazin-2-one
PubChem CID53148519
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name3-[2-(azepan-1-yl)-2-oxoethyl]-1-methylpyrido[2,3-b][1,4]thiazin-2-one
SMILESCN1C(=O)C(CC(=O)N2CCCCCC2)Sc2ncccc21
InChIInChI=1S/C16H21N3O2S/c1-18-12-7-6-8-17-15(12)22-13(16(18)21)11-14(20)19-9-4-2-3-5-10-19/h6-8,13H,2-5,9-11H2,1H3
InChIKeyAFNHJNCPKUDOMJ-UHFFFAOYSA-N
XLogP2.31
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[2-(azepan-1-yl)-2-oxoethyl]-1-methylpyrido[2,3-b][1,4]thiazin-2-one 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 3-[2-(azepan-1-yl)-2-oxoethyl]-1-methylpyrido[2,3-b][1,4]thiazin-2-one?
The IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-1-methylpyrido[2,3-b][1,4]thiazin-2-one (CID 53148519) is 3-[2-(azepan-1-yl)-2-oxoethyl]-1-methylpyrido[2,3-b][1,4]thiazin-2-one.
What is the SMILES notation for 3-[2-(azepan-1-yl)-2-oxoethyl]-1-methylpyrido[2,3-b][1,4]thiazin-2-one?
The canonical SMILES for 3-[2-(azepan-1-yl)-2-oxoethyl]-1-methylpyrido[2,3-b][1,4]thiazin-2-one is CN1C(=O)C(CC(=O)N2CCCCCC2)Sc2ncccc21.
What is the InChIKey of 3-[2-(azepan-1-yl)-2-oxoethyl]-1-methylpyrido[2,3-b][1,4]thiazin-2-one?
The InChIKey is AFNHJNCPKUDOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-18-12-7-6-8-17-15(12)22-13(16(18)21)11-14(20)19-9-4-2-3-5-10-19/h6-8,13H,2-5,9-11H2,1H3.
What are the key properties of 3-[2-(azepan-1-yl)-2-oxoethyl]-1-methylpyrido[2,3-b][1,4]thiazin-2-one?
3-[2-(azepan-1-yl)-2-oxoethyl]-1-methylpyrido[2,3-b][1,4]thiazin-2-one has a molecular weight of 319.43 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azepan-1-yl)-2-oxoethyl]-1-methylpyrido[2,3-b][1,4]thiazin-2-one is sourced from PubChem (CID 53148519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).