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

C22H29N5O6S — CID 135505834

IUPAC2-[[3-[6-butyl-5-hydroxy-2-(3-methylbutyl)-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide
SMILESCCCCc1nn(CCC(C)C)c(=O)c(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)c1O
InChIInChI=1S/C22H29N5O6S/c1-4-5-6-16-20(29)19(22(30)27(25-16)10-9-13(2)3)21-24-15-8-7-14(33-12-18(23)28)11-17(15)34(31,32)26-21/h7-8,11,13,29H,4-6,9-10,12H2,1-3H3,(H2,23,28)(H,24,26)
InChIKeyVNMHSABXMYDRHT-UHFFFAOYSA-N
MW491.57 g/mol
LogP1.76
Rot. Bonds10

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

2-[[3-[6-butyl-5-hydroxy-2-(3-methylbutyl)-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide (PubChem CID 135505834) has the molecular formula C22H29N5O6S and a molecular weight of 491.57 g/mol. Its IUPAC name is 2-[[3-[6-butyl-5-hydroxy-2-(3-methylbutyl)-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide.

Molecular Properties

Compound Name2-[[3-[6-butyl-5-hydroxy-2-(3-methylbutyl)-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide
PubChem CID135505834
Molecular FormulaC22H29N5O6S
Molecular Weight491.57 g/mol
Exact Mass491.18
IUPAC Name2-[[3-[6-butyl-5-hydroxy-2-(3-methylbutyl)-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide
SMILESCCCCc1nn(CCC(C)C)c(=O)c(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)c1O
InChIInChI=1S/C22H29N5O6S/c1-4-5-6-16-20(29)19(22(30)27(25-16)10-9-13(2)3)21-24-15-8-7-14(33-12-18(23)28)11-17(15)34(31,32)26-21/h7-8,11,13,29H,4-6,9-10,12H2,1-3H3,(H2,23,28)(H,24,26)
InChIKeyVNMHSABXMYDRHT-UHFFFAOYSA-N
XLogP1.76
TPSA165.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[6-butyl-5-hydroxy-2-(3-methylbutyl)-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide?
The IUPAC name of 2-[[3-[6-butyl-5-hydroxy-2-(3-methylbutyl)-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide (CID 135505834) is 2-[[3-[6-butyl-5-hydroxy-2-(3-methylbutyl)-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide.
What is the SMILES notation for 2-[[3-[6-butyl-5-hydroxy-2-(3-methylbutyl)-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide?
The canonical SMILES for 2-[[3-[6-butyl-5-hydroxy-2-(3-methylbutyl)-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide is CCCCc1nn(CCC(C)C)c(=O)c(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)c1O.
What is the InChIKey of 2-[[3-[6-butyl-5-hydroxy-2-(3-methylbutyl)-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide?
The InChIKey is VNMHSABXMYDRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O6S/c1-4-5-6-16-20(29)19(22(30)27(25-16)10-9-13(2)3)21-24-15-8-7-14(33-12-18(23)28)11-17(15)34(31,32)26-21/h7-8,11,13,29H,4-6,9-10,12H2,1-3H3,(H2,23,28)(H,24,26).
What are the key properties of 2-[[3-[6-butyl-5-hydroxy-2-(3-methylbutyl)-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide?
2-[[3-[6-butyl-5-hydroxy-2-(3-methylbutyl)-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide has a molecular weight of 491.57 g/mol, XLogP of 1.76, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[6-butyl-5-hydroxy-2-(3-methylbutyl)-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide is sourced from PubChem (CID 135505834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).