2-[2-[2-[2-[2-[4-[[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]ethanamine

C57H67FN10O7S — CID 171506668

About 2-[2-[2-[2-[2-[4-[[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]ethanamine

2-[2-[2-[2-[2-[4-[[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]ethanamine (PubChem CID 171506668) has the molecular formula C57H67FN10O7S and a molecular weight of 1055.29 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[4-[[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]ethanamine.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[2-[4-[[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]ethanamine
• PubChem CID: 171506668
• Molecular Formula: C57H67FN10O7S
• Molecular Weight: 1055.29 g/mol
• Exact Mass: 1054.49
• IUPAC Name: 2-[2-[2-[2-[2-[4-[[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]ethanamine
• SMILES: CCn1c2ccc(CNCCOCCOCCOCCOCCn3cc(COc4ccc(CCc5nc6cc(-c7c(C)noc7C)ccc6n5CCN5CCOCC5)cc4F)nn3)cc2c2ccc(-c3cscn3)cc21
• InChI: InChI=1S/C57H67FN10O7S/c1-4-67-52-11-5-43(31-48(52)47-10-8-44(34-54(47)67)51-38-76-39-60-51)35-59-15-21-69-25-27-72-29-30-73-28-26-71-24-20-66-36-46(62-64-66)37-74-55-13-6-42(32-49(55)58)7-14-56-61-50-33-45(57-40(2)63-75-41(57)3)9-12-53(50)68(56)17-16-65-18-22-70-23-19-65/h5-6,8-13,31-34,36,38-39,59H,4,7,14-30,35,37H2,1-3H3
• InChIKey: HLWGDIMJEKZEJR-UHFFFAOYSA-N
• XLogP: 8.84
• TPSA: 163.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 29
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.29
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	1
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 2-[2-[2-[2-[2-[4-[[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]ethanamine?

The IUPAC name of 2-[2-[2-[2-[2-[4-[[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]ethanamine (CID 171506668) is 2-[2-[2-[2-[2-[4-[[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]ethanamine.

What is the SMILES notation for 2-[2-[2-[2-[2-[4-[[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]ethanamine?

The canonical SMILES for 2-[2-[2-[2-[2-[4-[[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]ethanamine is CCn1c2ccc(CNCCOCCOCCOCCOCCn3cc(COc4ccc(CCc5nc6cc(-c7c(C)noc7C)ccc6n5CCN5CCOCC5)cc4F)nn3)cc2c2ccc(-c3cscn3)cc21.

What is the InChIKey of 2-[2-[2-[2-[2-[4-[[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]ethanamine?

The InChIKey is HLWGDIMJEKZEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H67FN10O7S/c1-4-67-52-11-5-43(31-48(52)47-10-8-44(34-54(47)67)51-38-76-39-60-51)35-59-15-21-69-25-27-72-29-30-73-28-26-71-24-20-66-36-46(62-64-66)37-74-55-13-6-42(32-49(55)58)7-14-56-61-50-33-45(57-40(2)63-75-41(57)3)9-12-53(50)68(56)17-16-65-18-22-70-23-19-65/h5-6,8-13,31-34,36,38-39,59H,4,7,14-30,35,37H2,1-3H3.

What are the key properties of 2-[2-[2-[2-[2-[4-[[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]ethanamine?

2-[2-[2-[2-[2-[4-[[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]ethanamine has a molecular weight of 1055.29 g/mol, XLogP of 8.84, 29 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[2-[4-[[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]ethanamine is sourced from PubChem (CID 171506668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).