2-[(3S)-1-butyl-2-oxopyrido[2,3-b][1,4]thiazin-3-yl]-N-(2-methylbutan-2-yl)acetamide

C18H27N3O2S — CID 95096989

IUPAC2-[(3S)-1-butyl-2-oxopyrido[2,3-b][1,4]thiazin-3-yl]-N-(2-methylbutan-2-yl)acetamide
SMILESCCCCN1C(=O)[C@H](CC(=O)NC(C)(C)CC)Sc2ncccc21
InChIInChI=1S/C18H27N3O2S/c1-5-7-11-21-13-9-8-10-19-16(13)24-14(17(21)23)12-15(22)20-18(3,4)6-2/h8-10,14H,5-7,11-12H2,1-4H3,(H,20,22)/t14-/m0/s1
InChIKeyLFVWJRFDFHIAEF-AWEZNQCLSA-N
MW349.50 g/mol
LogP3.38
Rot. Bonds7

About 2-[(3S)-1-butyl-2-oxopyrido[2,3-b][1,4]thiazin-3-yl]-N-(2-methylbutan-2-yl)acetamide

2-[(3S)-1-butyl-2-oxopyrido[2,3-b][1,4]thiazin-3-yl]-N-(2-methylbutan-2-yl)acetamide (PubChem CID 95096989) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is 2-[(3S)-1-butyl-2-oxopyrido[2,3-b][1,4]thiazin-3-yl]-N-(2-methylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-[(3S)-1-butyl-2-oxopyrido[2,3-b][1,4]thiazin-3-yl]-N-(2-methylbutan-2-yl)acetamide
PubChem CID95096989
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name2-[(3S)-1-butyl-2-oxopyrido[2,3-b][1,4]thiazin-3-yl]-N-(2-methylbutan-2-yl)acetamide
SMILESCCCCN1C(=O)[C@H](CC(=O)NC(C)(C)CC)Sc2ncccc21
InChIInChI=1S/C18H27N3O2S/c1-5-7-11-21-13-9-8-10-19-16(13)24-14(17(21)23)12-15(22)20-18(3,4)6-2/h8-10,14H,5-7,11-12H2,1-4H3,(H,20,22)/t14-/m0/s1
InChIKeyLFVWJRFDFHIAEF-AWEZNQCLSA-N
XLogP3.38
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R)-1-butyl-2-oxopyrido[2,3-b][1,4]thiazin-3-yl]-N-propylacetamide
CID 95096981
2-(1-butyl-2-oxopyrido[2,3-b][1,4]thiazin-3-yl)-N-(2-methylpropyl)acetamide
CID 53148624
2-(1-butyl-2-oxopyrido[2,3-b][1,4]thiazin-3-yl)-N-(4-fluorophenyl)acetamide
CID 50846711
2-[(3R)-1-butyl-2-oxopyrido[2,3-b][1,4]thiazin-3-yl]-N-(3-methylphenyl)acetamide
CID 95096996
N-[(2R)-butan-2-yl]-2-[(3S)-2-oxo-1-propylpyrido[2,3-b][1,4]thiazin-3-yl]acetamide
CID 95096902
N-[2-(dimethylamino)ethyl]-2-[(3S)-2-oxo-1-propylpyrido[2,3-b][1,4]thiazin-3-yl]acetamide
CID 95096913
N,N-diethyl-2-[(3R)-2-oxo-1-propylpyrido[2,3-b][1,4]thiazin-3-yl]acetamide
CID 95096934
3-[2-(azepan-1-yl)-2-oxoethyl]-1-propylpyrido[2,3-b][1,4]thiazin-2-one
CID 53148581
2-[(3R)-1-ethyl-2-oxopyrido[2,3-b][1,4]thiazin-3-yl]-N-(3-methoxypropyl)acetamide
CID 95096849
2-[(3R)-1-ethyl-2-oxopyrido[2,3-b][1,4]thiazin-3-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 95096841
N,N-diethyl-2-(1-ethyl-2-oxopyrido[2,3-b][1,4]thiazin-3-yl)acetamide
CID 53148564
N-butan-2-yl-2-(1-methyl-2-oxopyrido[2,3-b][1,4]thiazin-3-yl)acetamide
CID 53148501

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-butyl-2-oxopyrido[2,3-b][1,4]thiazin-3-yl]-N-(2-methylbutan-2-yl)acetamide?
The IUPAC name of 2-[(3S)-1-butyl-2-oxopyrido[2,3-b][1,4]thiazin-3-yl]-N-(2-methylbutan-2-yl)acetamide (CID 95096989) is 2-[(3S)-1-butyl-2-oxopyrido[2,3-b][1,4]thiazin-3-yl]-N-(2-methylbutan-2-yl)acetamide.
What is the SMILES notation for 2-[(3S)-1-butyl-2-oxopyrido[2,3-b][1,4]thiazin-3-yl]-N-(2-methylbutan-2-yl)acetamide?
The canonical SMILES for 2-[(3S)-1-butyl-2-oxopyrido[2,3-b][1,4]thiazin-3-yl]-N-(2-methylbutan-2-yl)acetamide is CCCCN1C(=O)[C@H](CC(=O)NC(C)(C)CC)Sc2ncccc21.
What is the InChIKey of 2-[(3S)-1-butyl-2-oxopyrido[2,3-b][1,4]thiazin-3-yl]-N-(2-methylbutan-2-yl)acetamide?
The InChIKey is LFVWJRFDFHIAEF-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-5-7-11-21-13-9-8-10-19-16(13)24-14(17(21)23)12-15(22)20-18(3,4)6-2/h8-10,14H,5-7,11-12H2,1-4H3,(H,20,22)/t14-/m0/s1.
What are the key properties of 2-[(3S)-1-butyl-2-oxopyrido[2,3-b][1,4]thiazin-3-yl]-N-(2-methylbutan-2-yl)acetamide?
2-[(3S)-1-butyl-2-oxopyrido[2,3-b][1,4]thiazin-3-yl]-N-(2-methylbutan-2-yl)acetamide has a molecular weight of 349.50 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-butyl-2-oxopyrido[2,3-b][1,4]thiazin-3-yl]-N-(2-methylbutan-2-yl)acetamide is sourced from PubChem (CID 95096989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).