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

C59H71FN10O8S — CID 171506670

IUPAC2-[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]ethoxy]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]ethanamine
SMILESCCn1c2ccc(CNCCOCCOCCOCCOCCOCCn3cc(COc4ccc(CCc5nc6cc(-c7c(C)noc7C)ccc6n5CCN5CCOCC5)cc4F)nn3)cc2c2ccc(-c3cscn3)cc21
InChIInChI=1S/C59H71FN10O8S/c1-4-69-54-11-5-45(33-50(54)49-10-8-46(36-56(49)69)53-40-79-41-62-53)37-61-15-21-71-25-27-74-29-31-76-32-30-75-28-26-73-24-20-68-38-48(64-66-68)39-77-57-13-6-44(34-51(57)60)7-14-58-63-52-35-47(59-42(2)65-78-43(59)3)9-12-55(52)70(58)17-16-67-18-22-72-23-19-67/h5-6,8-13,33-36,38,40-41,61H,4,7,14-32,37,39H2,1-3H3
InChIKeyTYMABYCFJZGBHH-UHFFFAOYSA-N
MW1099.34 g/mol
LogP8.86
Rot. Bonds32

About 2-[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]ethoxy]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]ethanamine

2-[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]ethoxy]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]ethanamine (PubChem CID 171506670) has the molecular formula C59H71FN10O8S and a molecular weight of 1099.34 g/mol. Its IUPAC name is 2-[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]ethoxy]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-[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]ethoxy]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]ethanamine
PubChem CID171506670
Molecular FormulaC59H71FN10O8S
Molecular Weight1099.34 g/mol
Exact Mass1098.52
IUPAC Name2-[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]ethoxy]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]ethanamine
SMILESCCn1c2ccc(CNCCOCCOCCOCCOCCOCCn3cc(COc4ccc(CCc5nc6cc(-c7c(C)noc7C)ccc6n5CCN5CCOCC5)cc4F)nn3)cc2c2ccc(-c3cscn3)cc21
InChIInChI=1S/C59H71FN10O8S/c1-4-69-54-11-5-45(33-50(54)49-10-8-46(36-56(49)69)53-40-79-41-62-53)37-61-15-21-71-25-27-74-29-31-76-32-30-75-28-26-73-24-20-68-38-48(64-66-68)39-77-57-13-6-44(34-51(57)60)7-14-58-63-52-35-47(59-42(2)65-78-43(59)3)9-12-55(52)70(58)17-16-67-18-22-72-23-19-67/h5-6,8-13,33-36,38,40-41,61H,4,7,14-32,37,39H2,1-3H3
InChIKeyTYMABYCFJZGBHH-UHFFFAOYSA-N
XLogP8.86
TPSA172.26 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds32
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001099.34
LogP ≤ 58.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 2-[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]ethoxy]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[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]ethoxy]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]ethanamine?
The IUPAC name of 2-[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]ethoxy]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]ethanamine (CID 171506670) is 2-[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]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-[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]ethoxy]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]ethanamine?
The canonical SMILES for 2-[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]ethoxy]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]ethanamine is CCn1c2ccc(CNCCOCCOCCOCCOCCOCCn3cc(COc4ccc(CCc5nc6cc(-c7c(C)noc7C)ccc6n5CCN5CCOCC5)cc4F)nn3)cc2c2ccc(-c3cscn3)cc21.
What is the InChIKey of 2-[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]ethoxy]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]ethanamine?
The InChIKey is TYMABYCFJZGBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H71FN10O8S/c1-4-69-54-11-5-45(33-50(54)49-10-8-46(36-56(49)69)53-40-79-41-62-53)37-61-15-21-71-25-27-74-29-31-76-32-30-75-28-26-73-24-20-68-38-48(64-66-68)39-77-57-13-6-44(34-51(57)60)7-14-58-63-52-35-47(59-42(2)65-78-43(59)3)9-12-55(52)70(58)17-16-67-18-22-72-23-19-67/h5-6,8-13,33-36,38,40-41,61H,4,7,14-32,37,39H2,1-3H3.
What are the key properties of 2-[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]ethoxy]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]ethanamine?
2-[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]ethoxy]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]ethanamine has a molecular weight of 1099.34 g/mol, XLogP of 8.86, 32 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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]ethoxy]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]ethanamine is sourced from PubChem (CID 171506670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).