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]-9-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]nonanamide

C55H65FN8O4S — CID 171506682

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]-9-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]nonanamide

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]-9-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]nonanamide (PubChem CID 171506682) has the molecular formula C55H65FN8O4S and a molecular weight of 953.24 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]-9-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]nonanamide.

Molecular Properties

• Compound Name: 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]-9-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]nonanamide
• PubChem CID: 171506682
• Molecular Formula: C55H65FN8O4S
• Molecular Weight: 953.24 g/mol
• Exact Mass: 952.48
• IUPAC Name: 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]-9-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]nonanamide
• SMILES: CCn1c2ccc(CNCCCCCCCCC(=O)NCCOc3ccc(CCc4nc5cc(-c6c(C)noc6C)ccc5n4CCN4CCOCC4)cc3F)cc2c2ccc(-c3cscn3)cc21
• InChI: InChI=1S/C55H65FN8O4S/c1-4-63-49-18-12-41(31-45(49)44-17-15-42(34-51(44)63)48-36-69-37-59-48)35-57-22-10-8-6-5-7-9-11-54(65)58-23-28-67-52-20-13-40(32-46(52)56)14-21-53-60-47-33-43(55-38(2)61-68-39(55)3)16-19-50(47)64(53)25-24-62-26-29-66-30-27-62/h12-13,15-20,31-34,36-37,57H,4-11,14,21-30,35H2,1-3H3,(H,58,65)
• InChIKey: RJCHPCIMMAPJMY-UHFFFAOYSA-N
• XLogP: 10.83
• TPSA: 124.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	953.24
LogP ≤ 5	10.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

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]-9-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]nonanamide?

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]-9-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]nonanamide (CID 171506682) 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]-9-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]nonanamide.

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]-9-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]nonanamide?

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]-9-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]nonanamide is CCn1c2ccc(CNCCCCCCCCC(=O)NCCOc3ccc(CCc4nc5cc(-c6c(C)noc6C)ccc5n4CCN4CCOCC4)cc3F)cc2c2ccc(-c3cscn3)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]-9-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]nonanamide?

The InChIKey is RJCHPCIMMAPJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H65FN8O4S/c1-4-63-49-18-12-41(31-45(49)44-17-15-42(34-51(44)63)48-36-69-37-59-48)35-57-22-10-8-6-5-7-9-11-54(65)58-23-28-67-52-20-13-40(32-46(52)56)14-21-53-60-47-33-43(55-38(2)61-68-39(55)3)16-19-50(47)64(53)25-24-62-26-29-66-30-27-62/h12-13,15-20,31-34,36-37,57H,4-11,14,21-30,35H2,1-3H3,(H,58,65).

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]-9-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]nonanamide?

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]-9-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]nonanamide has a molecular weight of 953.24 g/mol, XLogP of 10.83, 24 rotatable bonds, 2 hydrogen bond donors, and 12 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]-9-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]nonanamide is sourced from PubChem (CID 171506682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).