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

C51H55FN10O4S — CID 171506691

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

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]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]ethanamine (PubChem CID 171506691) has the molecular formula C51H55FN10O4S and a molecular weight of 923.13 g/mol. Its IUPAC name is 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]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]ethanamine.

Molecular Properties

• Compound Name: 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]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]ethanamine
• PubChem CID: 171506691
• Molecular Formula: C51H55FN10O4S
• Molecular Weight: 923.13 g/mol
• Exact Mass: 922.41
• IUPAC Name: 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]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]ethanamine
• SMILES: CCn1c2ccc(CNCCOCCn3cc(COc4ccc(CCc5nc6cc(-c7c(C)noc7C)ccc6n5CCN5CCOCC5)cc4F)nn3)cc2c2ccc(-c3cscn3)cc21
• InChI: InChI=1S/C51H55FN10O4S/c1-4-61-46-11-5-37(25-42(46)41-10-8-38(28-48(41)61)45-32-67-33-54-45)29-53-15-21-63-24-20-60-30-40(56-58-60)31-65-49-13-6-36(26-43(49)52)7-14-50-55-44-27-39(51-34(2)57-66-35(51)3)9-12-47(44)62(50)17-16-59-18-22-64-23-19-59/h5-6,8-13,25-28,30,32-33,53H,4,7,14-24,29,31H2,1-3H3
• InChIKey: DRCMABGMSIHCLR-UHFFFAOYSA-N
• XLogP: 8.79
• TPSA: 135.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.13
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 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]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]ethanamine (CID 171506691) is 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]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]ethanamine.

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

The canonical SMILES for 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]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]ethanamine is CCn1c2ccc(CNCCOCCn3cc(COc4ccc(CCc5nc6cc(-c7c(C)noc7C)ccc6n5CCN5CCOCC5)cc4F)nn3)cc2c2ccc(-c3cscn3)cc21.

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

The InChIKey is DRCMABGMSIHCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H55FN10O4S/c1-4-61-46-11-5-37(25-42(46)41-10-8-38(28-48(41)61)45-32-67-33-54-45)29-53-15-21-63-24-20-60-30-40(56-58-60)31-65-49-13-6-36(26-43(49)52)7-14-50-55-44-27-39(51-34(2)57-66-35(51)3)9-12-47(44)62(50)17-16-59-18-22-64-23-19-59/h5-6,8-13,25-28,30,32-33,53H,4,7,14-24,29,31H2,1-3H3.

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

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]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]ethanamine has a molecular weight of 923.13 g/mol, XLogP of 8.79, 20 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]ethanamine is sourced from PubChem (CID 171506691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).