4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-4a,5,6,7-tetrahydropyrrolo[1,2-b][1,2,6]thiadiazine-3-carboxamide

C13H16N4O4S — CID 54710622

IUPAC4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-4a,5,6,7-tetrahydropyrrolo[1,2-b][1,2,6]thiadiazine-3-carboxamide
SMILESCN1C(C(=O)Nc2ccccn2)=C(O)C2CCCN2S1(=O)=O
InChIInChI=1S/C13H16N4O4S/c1-16-11(13(19)15-10-6-2-3-7-14-10)12(18)9-5-4-8-17(9)22(16,20)21/h2-3,6-7,9,18H,4-5,8H2,1H3,(H,14,15,19)
InChIKeyMRRLIJCLDIKJKX-UHFFFAOYSA-N
MW324.36 g/mol
LogP0.44
Rot. Bonds2

About 4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-4a,5,6,7-tetrahydropyrrolo[1,2-b][1,2,6]thiadiazine-3-carboxamide

4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-4a,5,6,7-tetrahydropyrrolo[1,2-b][1,2,6]thiadiazine-3-carboxamide (PubChem CID 54710622) has the molecular formula C13H16N4O4S and a molecular weight of 324.36 g/mol. Its IUPAC name is 4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-4a,5,6,7-tetrahydropyrrolo[1,2-b][1,2,6]thiadiazine-3-carboxamide.

Molecular Properties

Compound Name4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-4a,5,6,7-tetrahydropyrrolo[1,2-b][1,2,6]thiadiazine-3-carboxamide
PubChem CID54710622
Molecular FormulaC13H16N4O4S
Molecular Weight324.36 g/mol
Exact Mass324.09
IUPAC Name4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-4a,5,6,7-tetrahydropyrrolo[1,2-b][1,2,6]thiadiazine-3-carboxamide
SMILESCN1C(C(=O)Nc2ccccn2)=C(O)C2CCCN2S1(=O)=O
InChIInChI=1S/C13H16N4O4S/c1-16-11(13(19)15-10-6-2-3-7-14-10)12(18)9-5-4-8-17(9)22(16,20)21/h2-3,6-7,9,18H,4-5,8H2,1H3,(H,14,15,19)
InChIKeyMRRLIJCLDIKJKX-UHFFFAOYSA-N
XLogP0.44
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-4a,5,6,7-tetrahydropyrrolo[1,2-b][1,2,6]thiadiazine-3-carboxamide?
The IUPAC name of 4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-4a,5,6,7-tetrahydropyrrolo[1,2-b][1,2,6]thiadiazine-3-carboxamide (CID 54710622) is 4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-4a,5,6,7-tetrahydropyrrolo[1,2-b][1,2,6]thiadiazine-3-carboxamide.
What is the SMILES notation for 4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-4a,5,6,7-tetrahydropyrrolo[1,2-b][1,2,6]thiadiazine-3-carboxamide?
The canonical SMILES for 4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-4a,5,6,7-tetrahydropyrrolo[1,2-b][1,2,6]thiadiazine-3-carboxamide is CN1C(C(=O)Nc2ccccn2)=C(O)C2CCCN2S1(=O)=O.
What is the InChIKey of 4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-4a,5,6,7-tetrahydropyrrolo[1,2-b][1,2,6]thiadiazine-3-carboxamide?
The InChIKey is MRRLIJCLDIKJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4S/c1-16-11(13(19)15-10-6-2-3-7-14-10)12(18)9-5-4-8-17(9)22(16,20)21/h2-3,6-7,9,18H,4-5,8H2,1H3,(H,14,15,19).
What are the key properties of 4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-4a,5,6,7-tetrahydropyrrolo[1,2-b][1,2,6]thiadiazine-3-carboxamide?
4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-4a,5,6,7-tetrahydropyrrolo[1,2-b][1,2,6]thiadiazine-3-carboxamide has a molecular weight of 324.36 g/mol, XLogP of 0.44, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-4a,5,6,7-tetrahydropyrrolo[1,2-b][1,2,6]thiadiazine-3-carboxamide is sourced from PubChem (CID 54710622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).