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

C18H25N3O2S — CID 53148581

IUPAC3-[2-(azepan-1-yl)-2-oxoethyl]-1-propylpyrido[2,3-b][1,4]thiazin-2-one
SMILESCCCN1C(=O)C(CC(=O)N2CCCCCC2)Sc2ncccc21
InChIInChI=1S/C18H25N3O2S/c1-2-10-21-14-8-7-9-19-17(14)24-15(18(21)23)13-16(22)20-11-5-3-4-6-12-20/h7-9,15H,2-6,10-13H2,1H3
InChIKeyUUPSARBDYONKNX-UHFFFAOYSA-N
MW347.48 g/mol
LogP3.09
Rot. Bonds4

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

3-[2-(azepan-1-yl)-2-oxoethyl]-1-propylpyrido[2,3-b][1,4]thiazin-2-one (PubChem CID 53148581) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)-2-oxoethyl]-1-propylpyrido[2,3-b][1,4]thiazin-2-one.

Molecular Properties

Compound Name3-[2-(azepan-1-yl)-2-oxoethyl]-1-propylpyrido[2,3-b][1,4]thiazin-2-one
PubChem CID53148581
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name3-[2-(azepan-1-yl)-2-oxoethyl]-1-propylpyrido[2,3-b][1,4]thiazin-2-one
SMILESCCCN1C(=O)C(CC(=O)N2CCCCCC2)Sc2ncccc21
InChIInChI=1S/C18H25N3O2S/c1-2-10-21-14-8-7-9-19-17(14)24-15(18(21)23)13-16(22)20-11-5-3-4-6-12-20/h7-9,15H,2-6,10-13H2,1H3
InChIKeyUUPSARBDYONKNX-UHFFFAOYSA-N
XLogP3.09
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-b][1,4]thiazin-2-one
CID 95096874
1-ethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrido[2,3-b][1,4]thiazin-2-one
CID 53148534
(3S)-1-methyl-3-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]pyrido[2,3-b][1,4]thiazin-2-one
CID 95096800
N,N-diethyl-2-[(3R)-2-oxo-1-propylpyrido[2,3-b][1,4]thiazin-3-yl]acetamide
CID 95096934
N-[(2R)-butan-2-yl]-2-[(3S)-2-oxo-1-propylpyrido[2,3-b][1,4]thiazin-3-yl]acetamide
CID 95096902
3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1-methylpyrido[2,3-b][1,4]thiazin-2-one
CID 53148497
(3S)-1-methyl-3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrido[2,3-b][1,4]thiazin-2-one
CID 95096804
N-[2-(dimethylamino)ethyl]-2-[(3S)-2-oxo-1-propylpyrido[2,3-b][1,4]thiazin-3-yl]acetamide
CID 95096913
2-[(3R)-1-butyl-2-oxopyrido[2,3-b][1,4]thiazin-3-yl]-N-propylacetamide
CID 95096981
2-[(3S)-1-butyl-2-oxopyrido[2,3-b][1,4]thiazin-3-yl]-N-(2-methylbutan-2-yl)acetamide
CID 95096989
2-(1-butyl-2-oxopyrido[2,3-b][1,4]thiazin-3-yl)-N-(2-methylpropyl)acetamide
CID 53148624
N,N-diethyl-2-(1-ethyl-2-oxopyrido[2,3-b][1,4]thiazin-3-yl)acetamide
CID 53148564

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-1-propylpyrido[2,3-b][1,4]thiazin-2-one?
The IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-1-propylpyrido[2,3-b][1,4]thiazin-2-one (CID 53148581) is 3-[2-(azepan-1-yl)-2-oxoethyl]-1-propylpyrido[2,3-b][1,4]thiazin-2-one.
What is the SMILES notation for 3-[2-(azepan-1-yl)-2-oxoethyl]-1-propylpyrido[2,3-b][1,4]thiazin-2-one?
The canonical SMILES for 3-[2-(azepan-1-yl)-2-oxoethyl]-1-propylpyrido[2,3-b][1,4]thiazin-2-one is CCCN1C(=O)C(CC(=O)N2CCCCCC2)Sc2ncccc21.
What is the InChIKey of 3-[2-(azepan-1-yl)-2-oxoethyl]-1-propylpyrido[2,3-b][1,4]thiazin-2-one?
The InChIKey is UUPSARBDYONKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-2-10-21-14-8-7-9-19-17(14)24-15(18(21)23)13-16(22)20-11-5-3-4-6-12-20/h7-9,15H,2-6,10-13H2,1H3.
What are the key properties of 3-[2-(azepan-1-yl)-2-oxoethyl]-1-propylpyrido[2,3-b][1,4]thiazin-2-one?
3-[2-(azepan-1-yl)-2-oxoethyl]-1-propylpyrido[2,3-b][1,4]thiazin-2-one has a molecular weight of 347.48 g/mol, XLogP of 3.09, 4 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-propylpyrido[2,3-b][1,4]thiazin-2-one is sourced from PubChem (CID 53148581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).