2-methyl-N-[6-(methylcarbamoyl)-2-pyridinyl]-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxamide

C17H16N4O5S — CID 91045461

IUPAC2-methyl-N-[6-(methylcarbamoyl)-2-pyridinyl]-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxamide
SMILESCNC(=O)c1cccc(NC(=O)C2C(=O)c3ccccc3S(=O)(=O)N2C)n1
InChIInChI=1S/C17H16N4O5S/c1-18-16(23)11-7-5-9-13(19-11)20-17(24)14-15(22)10-6-3-4-8-12(10)27(25,26)21(14)2/h3-9,14H,1-2H3,(H,18,23)(H,19,20,24)
InChIKeyIORBLQSQCMUZBT-UHFFFAOYSA-N
MW388.41 g/mol
LogP0.27
Rot. Bonds3

About 2-methyl-N-[6-(methylcarbamoyl)-2-pyridinyl]-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxamide

2-methyl-N-[6-(methylcarbamoyl)-2-pyridinyl]-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxamide (PubChem CID 91045461) has the molecular formula C17H16N4O5S and a molecular weight of 388.41 g/mol. Its IUPAC name is 2-methyl-N-[6-(methylcarbamoyl)-2-pyridinyl]-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[6-(methylcarbamoyl)-2-pyridinyl]-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxamide
PubChem CID91045461
Molecular FormulaC17H16N4O5S
Molecular Weight388.41 g/mol
Exact Mass388.08
IUPAC Name2-methyl-N-[6-(methylcarbamoyl)-2-pyridinyl]-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxamide
SMILESCNC(=O)c1cccc(NC(=O)C2C(=O)c3ccccc3S(=O)(=O)N2C)n1
InChIInChI=1S/C17H16N4O5S/c1-18-16(23)11-7-5-9-13(19-11)20-17(24)14-15(22)10-6-3-4-8-12(10)27(25,26)21(14)2/h3-9,14H,1-2H3,(H,18,23)(H,19,20,24)
InChIKeyIORBLQSQCMUZBT-UHFFFAOYSA-N
XLogP0.27
TPSA125.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3S)-2-methyl-1,1,4-trioxo-N-pyridin-2-yl-3H-1lambda6,2-benzothiazine-3-carboxamide
CID 6560134
2-methyl-1,1,4-trioxo-N-(4-oxochromen-3-yl)-3H-1lambda6,2-benzothiazine-3-carboxamide
CID 13290575
N-(2-methoxyethyl)-6-[3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]pyridine-2-carboxamide
CID 90772934
N-(6-chloropyrazin-2-yl)-2,6-dimethyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxamide
CID 54382917
3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzamide
CID 90821398
3-(3-chlorobenzoyl)-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
CID 91498228
N-(6-chloro-2-pyridinyl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 54720115
(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)-pyridin-2-ylazanium
CID 173460292
3-(1-benzothiophene-2-carbonyl)-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
CID 90960605
7-chloro-2-methyl-N-(6-methyl-2-pyridinyl)-1,1,4-trioxo-3H-[1]benzothiolo[2,3-e]thiazine-3-carboxamide
CID 54462286
3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzonitrile
CID 90866964
acetic acid;ethane;ethyl 4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate;4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide;4-hydroxy-2-methyl-N-[4-(methylcarbamoyl)-2-pyridinyl]-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide;4-hydroxy-2-methyl-N-[5-(methylcarbamoyl)-2-pyridinyl]-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide;4-hydroxy-2-methyl-N-[6-(methylcarbamoyl)-2-pyridinyl]-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide;methanamine
CID 159493432

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[6-(methylcarbamoyl)-2-pyridinyl]-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxamide?
The IUPAC name of 2-methyl-N-[6-(methylcarbamoyl)-2-pyridinyl]-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxamide (CID 91045461) is 2-methyl-N-[6-(methylcarbamoyl)-2-pyridinyl]-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxamide.
What is the SMILES notation for 2-methyl-N-[6-(methylcarbamoyl)-2-pyridinyl]-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxamide?
The canonical SMILES for 2-methyl-N-[6-(methylcarbamoyl)-2-pyridinyl]-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxamide is CNC(=O)c1cccc(NC(=O)C2C(=O)c3ccccc3S(=O)(=O)N2C)n1.
What is the InChIKey of 2-methyl-N-[6-(methylcarbamoyl)-2-pyridinyl]-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxamide?
The InChIKey is IORBLQSQCMUZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O5S/c1-18-16(23)11-7-5-9-13(19-11)20-17(24)14-15(22)10-6-3-4-8-12(10)27(25,26)21(14)2/h3-9,14H,1-2H3,(H,18,23)(H,19,20,24).
What are the key properties of 2-methyl-N-[6-(methylcarbamoyl)-2-pyridinyl]-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxamide?
2-methyl-N-[6-(methylcarbamoyl)-2-pyridinyl]-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxamide has a molecular weight of 388.41 g/mol, XLogP of 0.27, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[6-(methylcarbamoyl)-2-pyridinyl]-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxamide is sourced from PubChem (CID 91045461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).