N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-3-[2-[2-[2-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanamide

C59H72FN7O8S — CID 171506625

IUPACN-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-3-[2-[2-[2-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
SMILESCCn1c2ccc(CNCCOCCOCCOCCOCCC(=O)NCCOc3ccc(CCc4nc5cc(-c6c(C)noc6C)ccc5n4CCN4CCOCC4)cc3F)cc2c2ccc(-c3cc(C)cs3)cc21
InChIInChI=1S/C59H72FN7O8S/c1-5-66-52-12-6-45(35-49(52)48-11-9-46(38-54(48)66)56-34-41(2)40-76-56)39-61-17-24-70-29-31-73-33-32-72-30-28-69-23-16-58(68)62-18-25-74-55-14-7-44(36-50(55)60)8-15-57-63-51-37-47(59-42(3)64-75-43(59)4)10-13-53(51)67(57)20-19-65-21-26-71-27-22-65/h6-7,9-14,34-38,40,61H,5,8,15-33,39H2,1-4H3,(H,62,68)
InChIKeyHLHNBUKPUBXQNB-UHFFFAOYSA-N
MW1058.33 g/mol
LogP9.47
Rot. Bonds30

About N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-3-[2-[2-[2-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanamide

N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-3-[2-[2-[2-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanamide (PubChem CID 171506625) has the molecular formula C59H72FN7O8S and a molecular weight of 1058.33 g/mol. Its IUPAC name is N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-3-[2-[2-[2-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanamide.

Molecular Properties

Compound NameN-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-3-[2-[2-[2-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
PubChem CID171506625
Molecular FormulaC59H72FN7O8S
Molecular Weight1058.33 g/mol
Exact Mass1057.51
IUPAC NameN-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-3-[2-[2-[2-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
SMILESCCn1c2ccc(CNCCOCCOCCOCCOCCC(=O)NCCOc3ccc(CCc4nc5cc(-c6c(C)noc6C)ccc5n4CCN4CCOCC4)cc3F)cc2c2ccc(-c3cc(C)cs3)cc21
InChIInChI=1S/C59H72FN7O8S/c1-5-66-52-12-6-45(35-49(52)48-11-9-46(38-54(48)66)56-34-41(2)40-76-56)39-61-17-24-70-29-31-73-33-32-72-30-28-69-23-16-58(68)62-18-25-74-55-14-7-44(36-50(55)60)8-15-57-63-51-37-47(59-42(3)64-75-43(59)4)10-13-53(51)67(57)20-19-65-21-26-71-27-22-65/h6-7,9-14,34-38,40,61H,5,8,15-33,39H2,1-4H3,(H,62,68)
InChIKeyHLHNBUKPUBXQNB-UHFFFAOYSA-N
XLogP9.47
TPSA148.53 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001058.33
LogP ≤ 59.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-3-[2-[2-[2-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-3-[2-[2-[2-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?
The IUPAC name of N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-3-[2-[2-[2-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanamide (CID 171506625) is N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-3-[2-[2-[2-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanamide.
What is the SMILES notation for N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-3-[2-[2-[2-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?
The canonical SMILES for N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-3-[2-[2-[2-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanamide is CCn1c2ccc(CNCCOCCOCCOCCOCCC(=O)NCCOc3ccc(CCc4nc5cc(-c6c(C)noc6C)ccc5n4CCN4CCOCC4)cc3F)cc2c2ccc(-c3cc(C)cs3)cc21.
What is the InChIKey of N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-3-[2-[2-[2-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?
The InChIKey is HLHNBUKPUBXQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H72FN7O8S/c1-5-66-52-12-6-45(35-49(52)48-11-9-46(38-54(48)66)56-34-41(2)40-76-56)39-61-17-24-70-29-31-73-33-32-72-30-28-69-23-16-58(68)62-18-25-74-55-14-7-44(36-50(55)60)8-15-57-63-51-37-47(59-42(3)64-75-43(59)4)10-13-53(51)67(57)20-19-65-21-26-71-27-22-65/h6-7,9-14,34-38,40,61H,5,8,15-33,39H2,1-4H3,(H,62,68).
What are the key properties of N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-3-[2-[2-[2-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?
N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-3-[2-[2-[2-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanamide has a molecular weight of 1058.33 g/mol, XLogP of 9.47, 30 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-3-[2-[2-[2-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanamide is sourced from PubChem (CID 171506625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).