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

C23H31N5O6S — CID 135414499

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

2-[[3-[5-hydroxy-2,6-bis(3-methylbutyl)-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide (PubChem CID 135414499) has the molecular formula C23H31N5O6S and a molecular weight of 505.60 g/mol. Its IUPAC name is 2-[[3-[5-hydroxy-2,6-bis(3-methylbutyl)-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide.

Molecular Properties

• Compound Name: 2-[[3-[5-hydroxy-2,6-bis(3-methylbutyl)-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide
• PubChem CID: 135414499
• Molecular Formula: C23H31N5O6S
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.20
• IUPAC Name: 2-[[3-[5-hydroxy-2,6-bis(3-methylbutyl)-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide
• SMILES: CC(C)CCc1nn(CCC(C)C)c(=O)c(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)c1O
• InChI: InChI=1S/C23H31N5O6S/c1-13(2)5-7-17-21(30)20(23(31)28(26-17)10-9-14(3)4)22-25-16-8-6-15(34-12-19(24)29)11-18(16)35(32,33)27-22/h6,8,11,13-14,30H,5,7,9-10,12H2,1-4H3,(H2,24,29)(H,25,27)
• InChIKey: TVMLURDPICUGHV-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 165.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[5-hydroxy-2,6-bis(3-methylbutyl)-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide?

The IUPAC name of 2-[[3-[5-hydroxy-2,6-bis(3-methylbutyl)-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide (CID 135414499) is 2-[[3-[5-hydroxy-2,6-bis(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-[5-hydroxy-2,6-bis(3-methylbutyl)-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide?

The canonical SMILES for 2-[[3-[5-hydroxy-2,6-bis(3-methylbutyl)-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide is CC(C)CCc1nn(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-2,6-bis(3-methylbutyl)-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide?

The InChIKey is TVMLURDPICUGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O6S/c1-13(2)5-7-17-21(30)20(23(31)28(26-17)10-9-14(3)4)22-25-16-8-6-15(34-12-19(24)29)11-18(16)35(32,33)27-22/h6,8,11,13-14,30H,5,7,9-10,12H2,1-4H3,(H2,24,29)(H,25,27).

What are the key properties of 2-[[3-[5-hydroxy-2,6-bis(3-methylbutyl)-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide?

2-[[3-[5-hydroxy-2,6-bis(3-methylbutyl)-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide has a molecular weight of 505.60 g/mol, XLogP of 2.01, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[5-hydroxy-2,6-bis(3-methylbutyl)-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide is sourced from PubChem (CID 135414499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).