2-[2-[2-[6-(4-chlorophenyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide

C27H24ClFN6O2 — CID 166083849

About 2-[2-[2-[6-(4-chlorophenyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide

2-[2-[2-[6-(4-chlorophenyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide (PubChem CID 166083849) has the molecular formula C27H24ClFN6O2 and a molecular weight of 518.98 g/mol. Its IUPAC name is 2-[2-[2-[6-(4-chlorophenyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[2-[2-[6-(4-chlorophenyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 166083849
• Molecular Formula: C27H24ClFN6O2
• Molecular Weight: 518.98 g/mol
• Exact Mass: 518.16
• IUPAC Name: 2-[2-[2-[6-(4-chlorophenyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide
• SMILES: O=C(NCc1ncccc1F)c1coc(CCNCCc2nc3ccc(-c4ccc(Cl)cc4)cc3[nH]2)n1
• InChI: InChI=1S/C27H24ClFN6O2/c28-19-6-3-17(4-7-19)18-5-8-21-22(14-18)34-25(33-21)9-12-30-13-10-26-35-24(16-37-26)27(36)32-15-23-20(29)2-1-11-31-23/h1-8,11,14,16,30H,9-10,12-13,15H2,(H,32,36)(H,33,34)
• InChIKey: XUJIRVDXYBHLBD-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 108.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.98
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[6-(4-chlorophenyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide?

The IUPAC name of 2-[2-[2-[6-(4-chlorophenyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide (CID 166083849) is 2-[2-[2-[6-(4-chlorophenyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for 2-[2-[2-[6-(4-chlorophenyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for 2-[2-[2-[6-(4-chlorophenyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide is O=C(NCc1ncccc1F)c1coc(CCNCCc2nc3ccc(-c4ccc(Cl)cc4)cc3[nH]2)n1.

What is the InChIKey of 2-[2-[2-[6-(4-chlorophenyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide?

The InChIKey is XUJIRVDXYBHLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN6O2/c28-19-6-3-17(4-7-19)18-5-8-21-22(14-18)34-25(33-21)9-12-30-13-10-26-35-24(16-37-26)27(36)32-15-23-20(29)2-1-11-31-23/h1-8,11,14,16,30H,9-10,12-13,15H2,(H,32,36)(H,33,34).

What are the key properties of 2-[2-[2-[6-(4-chlorophenyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide?

2-[2-[2-[6-(4-chlorophenyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 518.98 g/mol, XLogP of 4.71, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[6-(4-chlorophenyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 166083849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).