2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]-N-[11-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]undecyl]acetamide

C57H69FN8O4S — CID 171506677

IUPAC2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]-N-[11-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]undecyl]acetamide
SMILESCCn1c2ccc(CNCCCCCCCCCCCNC(=O)COc3ccc(CCc4nc5cc(-c6c(C)noc6C)ccc5n4CCN4CCOCC4)cc3F)cc2c2ccc(-c3cscn3)cc21
InChIInChI=1S/C57H69FN8O4S/c1-4-65-51-20-14-43(32-47(51)46-19-17-44(35-53(46)65)50-38-71-39-61-50)36-59-24-12-10-8-6-5-7-9-11-13-25-60-56(67)37-69-54-22-15-42(33-48(54)58)16-23-55-62-49-34-45(57-40(2)63-70-41(57)3)18-21-52(49)66(55)27-26-64-28-30-68-31-29-64/h14-15,17-22,32-35,38-39,59H,4-13,16,23-31,36-37H2,1-3H3,(H,60,67)
InChIKeyDAGYKYHVYXEFCT-UHFFFAOYSA-N
MW981.30 g/mol
LogP11.61
Rot. Bonds26

About 2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]-N-[11-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]undecyl]acetamide

2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]-N-[11-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]undecyl]acetamide (PubChem CID 171506677) has the molecular formula C57H69FN8O4S and a molecular weight of 981.30 g/mol. Its IUPAC name is 2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]-N-[11-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]undecyl]acetamide.

Molecular Properties

Compound Name2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]-N-[11-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]undecyl]acetamide
PubChem CID171506677
Molecular FormulaC57H69FN8O4S
Molecular Weight981.30 g/mol
Exact Mass980.51
IUPAC Name2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]-N-[11-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]undecyl]acetamide
SMILESCCn1c2ccc(CNCCCCCCCCCCCNC(=O)COc3ccc(CCc4nc5cc(-c6c(C)noc6C)ccc5n4CCN4CCOCC4)cc3F)cc2c2ccc(-c3cscn3)cc21
InChIInChI=1S/C57H69FN8O4S/c1-4-65-51-20-14-43(32-47(51)46-19-17-44(35-53(46)65)50-38-71-39-61-50)36-59-24-12-10-8-6-5-7-9-11-13-25-60-56(67)37-69-54-22-15-42(33-48(54)58)16-23-55-62-49-34-45(57-40(2)63-70-41(57)3)18-21-52(49)66(55)27-26-64-28-30-68-31-29-64/h14-15,17-22,32-35,38-39,59H,4-13,16,23-31,36-37H2,1-3H3,(H,60,67)
InChIKeyDAGYKYHVYXEFCT-UHFFFAOYSA-N
XLogP11.61
TPSA124.50 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.30
LogP ≤ 511.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]-N-[11-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]undecyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]-N-[11-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]undecyl]acetamide?
The IUPAC name of 2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]-N-[11-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]undecyl]acetamide (CID 171506677) is 2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]-N-[11-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]undecyl]acetamide.
What is the SMILES notation for 2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]-N-[11-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]undecyl]acetamide?
The canonical SMILES for 2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]-N-[11-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]undecyl]acetamide is CCn1c2ccc(CNCCCCCCCCCCCNC(=O)COc3ccc(CCc4nc5cc(-c6c(C)noc6C)ccc5n4CCN4CCOCC4)cc3F)cc2c2ccc(-c3cscn3)cc21.
What is the InChIKey of 2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]-N-[11-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]undecyl]acetamide?
The InChIKey is DAGYKYHVYXEFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H69FN8O4S/c1-4-65-51-20-14-43(32-47(51)46-19-17-44(35-53(46)65)50-38-71-39-61-50)36-59-24-12-10-8-6-5-7-9-11-13-25-60-56(67)37-69-54-22-15-42(33-48(54)58)16-23-55-62-49-34-45(57-40(2)63-70-41(57)3)18-21-52(49)66(55)27-26-64-28-30-68-31-29-64/h14-15,17-22,32-35,38-39,59H,4-13,16,23-31,36-37H2,1-3H3,(H,60,67).
What are the key properties of 2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]-N-[11-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]undecyl]acetamide?
2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]-N-[11-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]undecyl]acetamide has a molecular weight of 981.30 g/mol, XLogP of 11.61, 26 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]-N-[11-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]undecyl]acetamide is sourced from PubChem (CID 171506677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).