2-[2-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-(2-methoxyphenyl)acetamide

C40H50N4O8S — CID 23518208

About 2-[2-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-(2-methoxyphenyl)acetamide

2-[2-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-(2-methoxyphenyl)acetamide (PubChem CID 23518208) has the molecular formula C40H50N4O8S and a molecular weight of 746.93 g/mol. Its IUPAC name is 2-[2-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-(2-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-(2-methoxyphenyl)acetamide
• PubChem CID: 23518208
• Molecular Formula: C40H50N4O8S
• Molecular Weight: 746.93 g/mol
• Exact Mass: 746.33
• IUPAC Name: 2-[2-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-(2-methoxyphenyl)acetamide
• SMILES: CCC(C)(C)c1ccc(OCCCN2C(C(C(=O)Nc3ccccc3OC)N3C(=O)OC(C)(C)C3=O)=Nc3ccccc3S2(=O)=O)c(C(C)(C)CC)c1
• InChI: InChI=1S/C40H50N4O8S/c1-10-38(3,4)26-21-22-30(27(25-26)39(5,6)11-2)51-24-16-23-43-34(41-29-18-13-15-20-32(29)53(43,48)49)33(44-36(46)40(7,8)52-37(44)47)35(45)42-28-17-12-14-19-31(28)50-9/h12-15,17-22,25,33H,10-11,16,23-24H2,1-9H3,(H,42,45)
• InChIKey: XCPSPXXGEFTJCX-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 143.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.93
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-(2-methoxyphenyl)acetamide?

The IUPAC name of 2-[2-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-(2-methoxyphenyl)acetamide (CID 23518208) is 2-[2-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-(2-methoxyphenyl)acetamide.

What is the SMILES notation for 2-[2-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-(2-methoxyphenyl)acetamide?

The canonical SMILES for 2-[2-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-(2-methoxyphenyl)acetamide is CCC(C)(C)c1ccc(OCCCN2C(C(C(=O)Nc3ccccc3OC)N3C(=O)OC(C)(C)C3=O)=Nc3ccccc3S2(=O)=O)c(C(C)(C)CC)c1.

What is the InChIKey of 2-[2-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-(2-methoxyphenyl)acetamide?

The InChIKey is XCPSPXXGEFTJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N4O8S/c1-10-38(3,4)26-21-22-30(27(25-26)39(5,6)11-2)51-24-16-23-43-34(41-29-18-13-15-20-32(29)53(43,48)49)33(44-36(46)40(7,8)52-37(44)47)35(45)42-28-17-12-14-19-31(28)50-9/h12-15,17-22,25,33H,10-11,16,23-24H2,1-9H3,(H,42,45).

What are the key properties of 2-[2-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-(2-methoxyphenyl)acetamide?

2-[2-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-(2-methoxyphenyl)acetamide has a molecular weight of 746.93 g/mol, XLogP of 7.34, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 23518208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).