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

C17H23N3O2S — CID 53148554

IUPAC3-[2-(azepan-1-yl)-2-oxoethyl]-1-ethylpyrido[2,3-b][1,4]thiazin-2-one
SMILESCCN1C(=O)C(CC(=O)N2CCCCCC2)Sc2ncccc21
InChIInChI=1S/C17H23N3O2S/c1-2-20-13-8-7-9-18-16(13)23-14(17(20)22)12-15(21)19-10-5-3-4-6-11-19/h7-9,14H,2-6,10-12H2,1H3
InChIKeyBBCABXNCFQGRSZ-UHFFFAOYSA-N
MW333.46 g/mol
LogP2.70
Rot. Bonds3

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

3-[2-(azepan-1-yl)-2-oxoethyl]-1-ethylpyrido[2,3-b][1,4]thiazin-2-one (PubChem CID 53148554) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)-2-oxoethyl]-1-ethylpyrido[2,3-b][1,4]thiazin-2-one.

Molecular Properties

Compound Name3-[2-(azepan-1-yl)-2-oxoethyl]-1-ethylpyrido[2,3-b][1,4]thiazin-2-one
PubChem CID53148554
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name3-[2-(azepan-1-yl)-2-oxoethyl]-1-ethylpyrido[2,3-b][1,4]thiazin-2-one
SMILESCCN1C(=O)C(CC(=O)N2CCCCCC2)Sc2ncccc21
InChIInChI=1S/C17H23N3O2S/c1-2-20-13-8-7-9-18-16(13)23-14(17(20)22)12-15(21)19-10-5-3-4-6-11-19/h7-9,14H,2-6,10-12H2,1H3
InChIKeyBBCABXNCFQGRSZ-UHFFFAOYSA-N
XLogP2.70
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[2-(azepan-1-yl)-2-oxoethyl]-1-ethylpyrido[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-ethylpyrido[2,3-b][1,4]thiazin-2-one?
The IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-1-ethylpyrido[2,3-b][1,4]thiazin-2-one (CID 53148554) is 3-[2-(azepan-1-yl)-2-oxoethyl]-1-ethylpyrido[2,3-b][1,4]thiazin-2-one.
What is the SMILES notation for 3-[2-(azepan-1-yl)-2-oxoethyl]-1-ethylpyrido[2,3-b][1,4]thiazin-2-one?
The canonical SMILES for 3-[2-(azepan-1-yl)-2-oxoethyl]-1-ethylpyrido[2,3-b][1,4]thiazin-2-one is CCN1C(=O)C(CC(=O)N2CCCCCC2)Sc2ncccc21.
What is the InChIKey of 3-[2-(azepan-1-yl)-2-oxoethyl]-1-ethylpyrido[2,3-b][1,4]thiazin-2-one?
The InChIKey is BBCABXNCFQGRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-2-20-13-8-7-9-18-16(13)23-14(17(20)22)12-15(21)19-10-5-3-4-6-11-19/h7-9,14H,2-6,10-12H2,1H3.
What are the key properties of 3-[2-(azepan-1-yl)-2-oxoethyl]-1-ethylpyrido[2,3-b][1,4]thiazin-2-one?
3-[2-(azepan-1-yl)-2-oxoethyl]-1-ethylpyrido[2,3-b][1,4]thiazin-2-one has a molecular weight of 333.46 g/mol, XLogP of 2.70, 3 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-ethylpyrido[2,3-b][1,4]thiazin-2-one is sourced from PubChem (CID 53148554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).