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

C53H59FN10O5S — CID 171506679

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

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]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]ethanamine (PubChem CID 171506679) has the molecular formula C53H59FN10O5S and a molecular weight of 967.18 g/mol. Its IUPAC name is 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]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]ethanamine.

Molecular Properties

• Compound Name: 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]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]ethanamine
• PubChem CID: 171506679
• Molecular Formula: C53H59FN10O5S
• Molecular Weight: 967.18 g/mol
• Exact Mass: 966.44
• IUPAC Name: 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]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]ethanamine
• SMILES: CCn1c2ccc(CNCCOCCOCCn3cc(COc4ccc(CCc5nc6cc(-c7c(C)noc7C)ccc6n5CCN5CCOCC5)cc4F)nn3)cc2c2ccc(-c3cscn3)cc21
• InChI: InChI=1S/C53H59FN10O5S/c1-4-63-48-11-5-39(27-44(48)43-10-8-40(30-50(43)63)47-34-70-35-56-47)31-55-15-21-65-25-26-67-24-20-62-32-42(58-60-62)33-68-51-13-6-38(28-45(51)54)7-14-52-57-46-29-41(53-36(2)59-69-37(53)3)9-12-49(46)64(52)17-16-61-18-22-66-23-19-61/h5-6,8-13,27-30,32,34-35,55H,4,7,14-26,31,33H2,1-3H3
• InChIKey: SGTFZVPFVWPMDG-UHFFFAOYSA-N
• XLogP: 8.81
• TPSA: 144.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.18
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

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

The IUPAC name of 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]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]ethanamine (CID 171506679) is 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]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]ethanamine.

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

The canonical SMILES for 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]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]ethanamine is CCn1c2ccc(CNCCOCCOCCn3cc(COc4ccc(CCc5nc6cc(-c7c(C)noc7C)ccc6n5CCN5CCOCC5)cc4F)nn3)cc2c2ccc(-c3cscn3)cc21.

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

The InChIKey is SGTFZVPFVWPMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H59FN10O5S/c1-4-63-48-11-5-39(27-44(48)43-10-8-40(30-50(43)63)47-34-70-35-56-47)31-55-15-21-65-25-26-67-24-20-62-32-42(58-60-62)33-68-51-13-6-38(28-45(51)54)7-14-52-57-46-29-41(53-36(2)59-69-37(53)3)9-12-49(46)64(52)17-16-61-18-22-66-23-19-61/h5-6,8-13,27-30,32,34-35,55H,4,7,14-26,31,33H2,1-3H3.

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

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]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]ethanamine has a molecular weight of 967.18 g/mol, XLogP of 8.81, 23 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]ethanamine is sourced from PubChem (CID 171506679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).