1-[[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl]oxy]butyl hydrogen carbonate

C20H21N3O7S — CID 86142167

IUPAC1-[[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl]oxy]butyl hydrogen carbonate
SMILESCCCC(OC(=O)O)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc21
InChIInChI=1S/C20H21N3O7S/c1-3-8-16(30-20(25)26)29-18-13-9-4-5-10-14(13)31(27,28)23(2)17(18)19(24)22-15-11-6-7-12-21-15/h4-7,9-12,16H,3,8H2,1-2H3,(H,25,26)(H,21,22,24)
InChIKeyAQESXZRHTHSKKU-UHFFFAOYSA-N
MW447.47 g/mol
LogP2.86
Rot. Bonds7

About 1-[[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl]oxy]butyl hydrogen carbonate

1-[[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl]oxy]butyl hydrogen carbonate (PubChem CID 86142167) has the molecular formula C20H21N3O7S and a molecular weight of 447.47 g/mol. Its IUPAC name is 1-[[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl]oxy]butyl hydrogen carbonate.

Molecular Properties

Compound Name1-[[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl]oxy]butyl hydrogen carbonate
PubChem CID86142167
Molecular FormulaC20H21N3O7S
Molecular Weight447.47 g/mol
Exact Mass447.11
IUPAC Name1-[[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl]oxy]butyl hydrogen carbonate
SMILESCCCC(OC(=O)O)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc21
InChIInChI=1S/C20H21N3O7S/c1-3-8-16(30-20(25)26)29-18-13-9-4-5-10-14(13)31(27,28)23(2)17(18)19(24)22-15-11-6-7-12-21-15/h4-7,9-12,16H,3,8H2,1-2H3,(H,25,26)(H,21,22,24)
InChIKeyAQESXZRHTHSKKU-UHFFFAOYSA-N
XLogP2.86
TPSA135.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl]oxy]butyl hydrogen carbonate with MolForge

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Related Compounds

[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] butane-1-sulfonate
CID 20555840
[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] methanesulfonate
CID 12802650
4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide;hydrate
CID 54705052
[2-[[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl]oxymethyl]phenyl] acetate
CID 151578136
1,4-dioxane;tetrakis(4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide)
CID 139145418
1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazine;4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide
CID 68842792
4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-6-(trifluoromethyl)thieno[2,3-e]thiazine-3-carboxamide
CID 54677412
magnesium;hydride;1,1,4-trihydroxy-2-methyl-N-pyridin-2-yl-1λ4,2-benzothiazine-3-carboxamide
CID 174276013
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol;4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide
CID 54725726
ethane;4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[2,3-e]thiazine-3-carboxamide
CID 90963457
1-[6-chloro-2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)thieno[2,3-e]thiazin-4-yl]oxyethyl N-methoxycarbamate
CID 87881345
6-bromo-4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[2,3-e]thiazine-3-carboxamide
CID 54717105

Frequently Asked Questions

What is the IUPAC name of 1-[[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl]oxy]butyl hydrogen carbonate?
The IUPAC name of 1-[[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl]oxy]butyl hydrogen carbonate (CID 86142167) is 1-[[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl]oxy]butyl hydrogen carbonate.
What is the SMILES notation for 1-[[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl]oxy]butyl hydrogen carbonate?
The canonical SMILES for 1-[[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl]oxy]butyl hydrogen carbonate is CCCC(OC(=O)O)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc21.
What is the InChIKey of 1-[[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl]oxy]butyl hydrogen carbonate?
The InChIKey is AQESXZRHTHSKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O7S/c1-3-8-16(30-20(25)26)29-18-13-9-4-5-10-14(13)31(27,28)23(2)17(18)19(24)22-15-11-6-7-12-21-15/h4-7,9-12,16H,3,8H2,1-2H3,(H,25,26)(H,21,22,24).
What are the key properties of 1-[[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl]oxy]butyl hydrogen carbonate?
1-[[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl]oxy]butyl hydrogen carbonate has a molecular weight of 447.47 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl]oxy]butyl hydrogen carbonate is sourced from PubChem (CID 86142167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).