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]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]ethanamine

C55H63FN10O6S — CID 171506637

About 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]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]ethanamine

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]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]ethanamine (PubChem CID 171506637) has the molecular formula C55H63FN10O6S and a molecular weight of 1011.24 g/mol. Its IUPAC name is 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]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]ethanamine.

Molecular Properties

• Compound Name: 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]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]ethanamine
• PubChem CID: 171506637
• Molecular Formula: C55H63FN10O6S
• Molecular Weight: 1011.24 g/mol
• Exact Mass: 1010.46
• IUPAC Name: 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]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]ethanamine
• SMILES: CCn1c2ccc(CNCCOCCOCCOCCn3cc(COc4ccc(CCc5nc6cc(-c7c(C)noc7C)ccc6n5CCN5CCOCC5)cc4F)nn3)cc2c2ccc(-c3cscn3)cc21
• InChI: InChI=1S/C55H63FN10O6S/c1-4-65-50-11-5-41(29-46(50)45-10-8-42(32-52(45)65)49-36-73-37-58-49)33-57-15-21-67-25-27-70-28-26-69-24-20-64-34-44(60-62-64)35-71-53-13-6-40(30-47(53)56)7-14-54-59-48-31-43(55-38(2)61-72-39(55)3)9-12-51(48)66(54)17-16-63-18-22-68-23-19-63/h5-6,8-13,29-32,34,36-37,57H,4,7,14-28,33,35H2,1-3H3
• InChIKey: ZPVCDBKVUPWLCV-UHFFFAOYSA-N
• XLogP: 8.83
• TPSA: 153.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.24
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

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-[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]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]ethanamine?

The IUPAC name of 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]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]ethanamine (CID 171506637) is 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]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]ethanamine.

What is the SMILES notation for 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]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]ethanamine?

The canonical SMILES for 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]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]ethanamine is CCn1c2ccc(CNCCOCCOCCOCCn3cc(COc4ccc(CCc5nc6cc(-c7c(C)noc7C)ccc6n5CCN5CCOCC5)cc4F)nn3)cc2c2ccc(-c3cscn3)cc21.

What is the InChIKey of 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]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]ethanamine?

The InChIKey is ZPVCDBKVUPWLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H63FN10O6S/c1-4-65-50-11-5-41(29-46(50)45-10-8-42(32-52(45)65)49-36-73-37-58-49)33-57-15-21-67-25-27-70-28-26-69-24-20-64-34-44(60-62-64)35-71-53-13-6-40(30-47(53)56)7-14-54-59-48-31-43(55-38(2)61-72-39(55)3)9-12-51(48)66(54)17-16-63-18-22-68-23-19-63/h5-6,8-13,29-32,34,36-37,57H,4,7,14-28,33,35H2,1-3H3.

What are the key properties of 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]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]ethanamine?

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]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]ethanamine has a molecular weight of 1011.24 g/mol, XLogP of 8.83, 26 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]ethanamine is sourced from PubChem (CID 171506637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).