2-[[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-propylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide

C21H27N5O6S — CID 135414263

IUPAC2-[[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-propylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide
SMILESCCCc1nn(CCC(C)C)c(=O)c(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)c1O
InChIInChI=1S/C21H27N5O6S/c1-4-5-15-19(28)18(21(29)26(24-15)9-8-12(2)3)20-23-14-7-6-13(32-11-17(22)27)10-16(14)33(30,31)25-20/h6-7,10,12,28H,4-5,8-9,11H2,1-3H3,(H2,22,27)(H,23,25)
InChIKeyULFWQDVKNZSAAB-UHFFFAOYSA-N
MW477.54 g/mol
LogP1.37
Rot. Bonds9

About 2-[[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-propylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide

2-[[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-propylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide (PubChem CID 135414263) has the molecular formula C21H27N5O6S and a molecular weight of 477.54 g/mol. Its IUPAC name is 2-[[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-propylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide.

Molecular Properties

Compound Name2-[[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-propylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide
PubChem CID135414263
Molecular FormulaC21H27N5O6S
Molecular Weight477.54 g/mol
Exact Mass477.17
IUPAC Name2-[[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-propylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide
SMILESCCCc1nn(CCC(C)C)c(=O)c(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)c1O
InChIInChI=1S/C21H27N5O6S/c1-4-5-15-19(28)18(21(29)26(24-15)9-8-12(2)3)20-23-14-7-6-13(32-11-17(22)27)10-16(14)33(30,31)25-20/h6-7,10,12,28H,4-5,8-9,11H2,1-3H3,(H2,22,27)(H,23,25)
InChIKeyULFWQDVKNZSAAB-UHFFFAOYSA-N
XLogP1.37
TPSA165.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-propylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide?
The IUPAC name of 2-[[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-propylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide (CID 135414263) is 2-[[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-propylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide.
What is the SMILES notation for 2-[[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-propylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide?
The canonical SMILES for 2-[[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-propylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide is CCCc1nn(CCC(C)C)c(=O)c(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)c1O.
What is the InChIKey of 2-[[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-propylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide?
The InChIKey is ULFWQDVKNZSAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O6S/c1-4-5-15-19(28)18(21(29)26(24-15)9-8-12(2)3)20-23-14-7-6-13(32-11-17(22)27)10-16(14)33(30,31)25-20/h6-7,10,12,28H,4-5,8-9,11H2,1-3H3,(H2,22,27)(H,23,25).
What are the key properties of 2-[[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-propylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide?
2-[[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-propylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide has a molecular weight of 477.54 g/mol, XLogP of 1.37, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-propylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide is sourced from PubChem (CID 135414263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).