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

C18H27N3O2S — CID 95096961

IUPACN-(3-methylbutyl)-2-[(3S)-1-(2-methylpropyl)-2-oxopyrido[2,3-b][1,4]thiazin-3-yl]acetamide
SMILESCC(C)CCNC(=O)C[C@@H]1Sc2ncccc2N(CC(C)C)C1=O
InChIInChI=1S/C18H27N3O2S/c1-12(2)7-9-19-16(22)10-15-18(23)21(11-13(3)4)14-6-5-8-20-17(14)24-15/h5-6,8,12-13,15H,7,9-11H2,1-4H3,(H,19,22)/t15-/m0/s1
InChIKeyZQERPRBSHZIYFL-HNNXBMFYSA-N
MW349.50 g/mol
LogP3.10
Rot. Bonds7

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

N-(3-methylbutyl)-2-[(3S)-1-(2-methylpropyl)-2-oxopyrido[2,3-b][1,4]thiazin-3-yl]acetamide (PubChem CID 95096961) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is N-(3-methylbutyl)-2-[(3S)-1-(2-methylpropyl)-2-oxopyrido[2,3-b][1,4]thiazin-3-yl]acetamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-2-[(3S)-1-(2-methylpropyl)-2-oxopyrido[2,3-b][1,4]thiazin-3-yl]acetamide
PubChem CID95096961
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC NameN-(3-methylbutyl)-2-[(3S)-1-(2-methylpropyl)-2-oxopyrido[2,3-b][1,4]thiazin-3-yl]acetamide
SMILESCC(C)CCNC(=O)C[C@@H]1Sc2ncccc2N(CC(C)C)C1=O
InChIInChI=1S/C18H27N3O2S/c1-12(2)7-9-19-16(22)10-15-18(23)21(11-13(3)4)14-6-5-8-20-17(14)24-15/h5-6,8,12-13,15H,7,9-11H2,1-4H3,(H,19,22)/t15-/m0/s1
InChIKeyZQERPRBSHZIYFL-HNNXBMFYSA-N
XLogP3.10
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 ≤ 53.10
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-[(3R)-1-ethyl-2-oxopyrido[2,3-b][1,4]thiazin-3-yl]-N-(3-methoxypropyl)acetamide
CID 95096849
N-[2-(dimethylamino)ethyl]-2-[(3S)-2-oxo-1-propylpyrido[2,3-b][1,4]thiazin-3-yl]acetamide
CID 95096913
2-[(3S)-1-methyl-2-oxopyrido[2,3-b][1,4]thiazin-3-yl]-N-propylacetamide
CID 95096732
N-[(2R)-butan-2-yl]-2-[(3S)-2-oxo-1-propylpyrido[2,3-b][1,4]thiazin-3-yl]acetamide
CID 95096902
2-(1-ethyl-2-oxopyrido[2,3-b][1,4]thiazin-3-yl)-N-(1-phenylethyl)acetamide
CID 53148542
2-[(3R)-1-ethyl-2-oxopyrido[2,3-b][1,4]thiazin-3-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 95096841
N-butan-2-yl-2-(1-methyl-2-oxopyrido[2,3-b][1,4]thiazin-3-yl)acetamide
CID 53148501
2-[(3S)-1-butyl-2-oxopyrido[2,3-b][1,4]thiazin-3-yl]-N-(2-methylbutan-2-yl)acetamide
CID 95096989
N,N-diethyl-2-(1-ethyl-2-oxopyrido[2,3-b][1,4]thiazin-3-yl)acetamide
CID 53148564
(3S)-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-b][1,4]thiazin-2-one
CID 95096874

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-2-[(3S)-1-(2-methylpropyl)-2-oxopyrido[2,3-b][1,4]thiazin-3-yl]acetamide?
The IUPAC name of N-(3-methylbutyl)-2-[(3S)-1-(2-methylpropyl)-2-oxopyrido[2,3-b][1,4]thiazin-3-yl]acetamide (CID 95096961) is N-(3-methylbutyl)-2-[(3S)-1-(2-methylpropyl)-2-oxopyrido[2,3-b][1,4]thiazin-3-yl]acetamide.
What is the SMILES notation for N-(3-methylbutyl)-2-[(3S)-1-(2-methylpropyl)-2-oxopyrido[2,3-b][1,4]thiazin-3-yl]acetamide?
The canonical SMILES for N-(3-methylbutyl)-2-[(3S)-1-(2-methylpropyl)-2-oxopyrido[2,3-b][1,4]thiazin-3-yl]acetamide is CC(C)CCNC(=O)C[C@@H]1Sc2ncccc2N(CC(C)C)C1=O.
What is the InChIKey of N-(3-methylbutyl)-2-[(3S)-1-(2-methylpropyl)-2-oxopyrido[2,3-b][1,4]thiazin-3-yl]acetamide?
The InChIKey is ZQERPRBSHZIYFL-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-12(2)7-9-19-16(22)10-15-18(23)21(11-13(3)4)14-6-5-8-20-17(14)24-15/h5-6,8,12-13,15H,7,9-11H2,1-4H3,(H,19,22)/t15-/m0/s1.
What are the key properties of N-(3-methylbutyl)-2-[(3S)-1-(2-methylpropyl)-2-oxopyrido[2,3-b][1,4]thiazin-3-yl]acetamide?
N-(3-methylbutyl)-2-[(3S)-1-(2-methylpropyl)-2-oxopyrido[2,3-b][1,4]thiazin-3-yl]acetamide has a molecular weight of 349.50 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-2-[(3S)-1-(2-methylpropyl)-2-oxopyrido[2,3-b][1,4]thiazin-3-yl]acetamide is sourced from PubChem (CID 95096961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).