N-[5-tert-butyl-2-[2-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]phenoxy]phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-[2-[3-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetamide;N-[5-tert-butyl-2-(2-ethylhexylsulfanyl)phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide

C113H166N8O15S3 — CID 91448837

About N-[5-tert-butyl-2-[2-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]phenoxy]phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-[2-[3-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetamide;N-[5-tert-butyl-2-(2-ethylhexylsulfanyl)phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide

N-[5-tert-butyl-2-[2-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]phenoxy]phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-[2-[3-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetamide;N-[5-tert-butyl-2-(2-ethylhexylsulfanyl)phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide (PubChem CID 91448837) has the molecular formula C113H166N8O15S3 and a molecular weight of 1972.81 g/mol. Its IUPAC name is N-[5-tert-butyl-2-[2-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]phenoxy]phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-[2-[3-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetamide;N-[5-tert-butyl-2-(2-ethylhexylsulfanyl)phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[5-tert-butyl-2-[2-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]phenoxy]phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-[2-[3-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetamide;N-[5-tert-butyl-2-(2-ethylhexylsulfanyl)phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide
• PubChem CID: 91448837
• Molecular Formula: C113H166N8O15S3
• Molecular Weight: 1972.81 g/mol
• Exact Mass: 1971.16
• IUPAC Name: N-[5-tert-butyl-2-[2-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]phenoxy]phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-[2-[3-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetamide;N-[5-tert-butyl-2-(2-ethylhexylsulfanyl)phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide
• SMILES: CCC(C)(C)c1ccc(OCCCN2C(C(C(=O)Nc3cc(C(C)(C)C)ccc3Oc3ccccc3OCC(CCC(C)CC(C)(C)C)C(C)CC(C)(C)C)N3C(=O)OC(C)(C)C3=O)=Nc3ccccc3S2(=O)=O)c(C)c1.CCCCCCCCCCCCCCCCCCN1C(C(C(=O)Nc2cc(C(C)(C)C)ccc2SCC(CC)CCCC)N2C(=O)OC(C)(C)C2=O)=Nc2ccccc2S1(=O)=O
• InChI: InChI=1S/C63H88N4O9S.C50H78N4O6S2/c1-18-62(14,15)46-31-32-49(42(3)36-46)73-35-23-34-66-55(64-47-24-19-22-27-53(47)77(66,71)72)54(67-57(69)63(16,17)76-58(67)70)56(68)65-48-37-45(61(11,12)13)30-33-50(48)75-52-26-21-20-25-51(52)74-40-44(43(4)39-60(8,9)10)29-28-41(2)38-59(5,6)7;1-9-12-14-15-16-17-18-19-20-21-22-23-24-25-26-29-35-53-45(51-40-31-27-28-32-43(40)62(53,58)59)44(54-47(56)50(7,8)60-48(54)57)46(55)52-41-36-39(49(4,5)6)33-34-42(41)61-37-38(11-3)30-13-10-2/h19-22,24-27,30-33,36-37,41,43-44,54H,18,23,28-29,34-35,38-40H2,1-17H3,(H,65,68);27-28,31-34,36,38,44H,9-26,29-30,35,37H2,1-8H3,(H,52,55)
• InChIKey: OTADVNYXEBHWHO-UHFFFAOYSA-N
• XLogP: 28.31
• TPSA: 278.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 50
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1972.81
LogP ≤ 5	28.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-2-[2-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]phenoxy]phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-[2-[3-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetamide;N-[5-tert-butyl-2-(2-ethylhexylsulfanyl)phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide?

The IUPAC name of N-[5-tert-butyl-2-[2-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]phenoxy]phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-[2-[3-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetamide;N-[5-tert-butyl-2-(2-ethylhexylsulfanyl)phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide (CID 91448837) is N-[5-tert-butyl-2-[2-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]phenoxy]phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-[2-[3-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetamide;N-[5-tert-butyl-2-(2-ethylhexylsulfanyl)phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide.

What is the SMILES notation for N-[5-tert-butyl-2-[2-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]phenoxy]phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-[2-[3-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetamide;N-[5-tert-butyl-2-(2-ethylhexylsulfanyl)phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide?

The canonical SMILES for N-[5-tert-butyl-2-[2-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]phenoxy]phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-[2-[3-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetamide;N-[5-tert-butyl-2-(2-ethylhexylsulfanyl)phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide is CCC(C)(C)c1ccc(OCCCN2C(C(C(=O)Nc3cc(C(C)(C)C)ccc3Oc3ccccc3OCC(CCC(C)CC(C)(C)C)C(C)CC(C)(C)C)N3C(=O)OC(C)(C)C3=O)=Nc3ccccc3S2(=O)=O)c(C)c1.CCCCCCCCCCCCCCCCCCN1C(C(C(=O)Nc2cc(C(C)(C)C)ccc2SCC(CC)CCCC)N2C(=O)OC(C)(C)C2=O)=Nc2ccccc2S1(=O)=O.

What is the InChIKey of N-[5-tert-butyl-2-[2-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]phenoxy]phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-[2-[3-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetamide;N-[5-tert-butyl-2-(2-ethylhexylsulfanyl)phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide?

The InChIKey is OTADVNYXEBHWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H88N4O9S.C50H78N4O6S2/c1-18-62(14,15)46-31-32-49(42(3)36-46)73-35-23-34-66-55(64-47-24-19-22-27-53(47)77(66,71)72)54(67-57(69)63(16,17)76-58(67)70)56(68)65-48-37-45(61(11,12)13)30-33-50(48)75-52-26-21-20-25-51(52)74-40-44(43(4)39-60(8,9)10)29-28-41(2)38-59(5,6)7;1-9-12-14-15-16-17-18-19-20-21-22-23-24-25-26-29-35-53-45(51-40-31-27-28-32-43(40)62(53,58)59)44(54-47(56)50(7,8)60-48(54)57)46(55)52-41-36-39(49(4,5)6)33-34-42(41)61-37-38(11-3)30-13-10-2/h19-22,24-27,30-33,36-37,41,43-44,54H,18,23,28-29,34-35,38-40H2,1-17H3,(H,65,68);27-28,31-34,36,38,44H,9-26,29-30,35,37H2,1-8H3,(H,52,55).

What are the key properties of N-[5-tert-butyl-2-[2-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]phenoxy]phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-[2-[3-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetamide;N-[5-tert-butyl-2-(2-ethylhexylsulfanyl)phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide?

N-[5-tert-butyl-2-[2-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]phenoxy]phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-[2-[3-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetamide;N-[5-tert-butyl-2-(2-ethylhexylsulfanyl)phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide has a molecular weight of 1972.81 g/mol, XLogP of 28.31, 50 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-tert-butyl-2-[2-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]phenoxy]phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-[2-[3-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetamide;N-[5-tert-butyl-2-(2-ethylhexylsulfanyl)phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide is sourced from PubChem (CID 91448837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).