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-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide

C61H76FN7O9S — CID 171506676

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-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
SMILESCCn1c2ccc(CNCCOCCOCCOCCOCCOCCC(=O)NCCOc3ccc(CCc4nc5cc(-c6c(C)noc6C)ccc5n4CCN4CCOCC4)cc3F)cc2c2ccc(-c3cc(C)cs3)cc21
InChIInChI=1S/C61H76FN7O9S/c1-5-68-54-12-6-47(37-51(54)50-11-9-48(40-56(50)68)58-36-43(2)42-79-58)41-63-17-24-72-29-31-75-33-35-76-34-32-74-30-28-71-23-16-60(70)64-18-25-77-57-14-7-46(38-52(57)62)8-15-59-65-53-39-49(61-44(3)66-78-45(61)4)10-13-55(53)69(59)20-19-67-21-26-73-27-22-67/h6-7,9-14,36-40,42,63H,5,8,15-35,41H2,1-4H3,(H,64,70)
InChIKeyKKCSZMCKKTZIQF-UHFFFAOYSA-N
MW1102.38 g/mol
LogP9.49
Rot. Bonds33

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-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethoxy]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-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide (PubChem CID 171506676) has the molecular formula C61H76FN7O9S and a molecular weight of 1102.38 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-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethoxy]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-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
PubChem CID171506676
Molecular FormulaC61H76FN7O9S
Molecular Weight1102.38 g/mol
Exact Mass1101.54
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-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
SMILESCCn1c2ccc(CNCCOCCOCCOCCOCCOCCC(=O)NCCOc3ccc(CCc4nc5cc(-c6c(C)noc6C)ccc5n4CCN4CCOCC4)cc3F)cc2c2ccc(-c3cc(C)cs3)cc21
InChIInChI=1S/C61H76FN7O9S/c1-5-68-54-12-6-47(37-51(54)50-11-9-48(40-56(50)68)58-36-43(2)42-79-58)41-63-17-24-72-29-31-75-33-35-76-34-32-74-30-28-71-23-16-60(70)64-18-25-77-57-14-7-46(38-52(57)62)8-15-59-65-53-39-49(61-44(3)66-78-45(61)4)10-13-55(53)69(59)20-19-67-21-26-73-27-22-67/h6-7,9-14,36-40,42,63H,5,8,15-35,41H2,1-4H3,(H,64,70)
InChIKeyKKCSZMCKKTZIQF-UHFFFAOYSA-N
XLogP9.49
TPSA157.76 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds33
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001102.38
LogP ≤ 59.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethoxy]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-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethoxy]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-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide (CID 171506676) 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-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethoxy]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-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethoxy]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-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide is CCn1c2ccc(CNCCOCCOCCOCCOCCOCCC(=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-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?
The InChIKey is KKCSZMCKKTZIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H76FN7O9S/c1-5-68-54-12-6-47(37-51(54)50-11-9-48(40-56(50)68)58-36-43(2)42-79-58)41-63-17-24-72-29-31-75-33-35-76-34-32-74-30-28-71-23-16-60(70)64-18-25-77-57-14-7-46(38-52(57)62)8-15-59-65-53-39-49(61-44(3)66-78-45(61)4)10-13-55(53)69(59)20-19-67-21-26-73-27-22-67/h6-7,9-14,36-40,42,63H,5,8,15-35,41H2,1-4H3,(H,64,70).
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-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethoxy]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-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide has a molecular weight of 1102.38 g/mol, XLogP of 9.49, 33 rotatable bonds, 2 hydrogen bond donors, and 16 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-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide is sourced from PubChem (CID 171506676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).