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

C27H24ClFN6O2 — CID 166083865

IUPAC2-[2-[2-[6-(3-chlorophenyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide
SMILESO=C(NCc1ncccc1F)c1coc(CCNCCc2nc3ccc(-c4cccc(Cl)c4)cc3[nH]2)n1
InChIInChI=1S/C27H24ClFN6O2/c28-19-4-1-3-17(13-19)18-6-7-21-22(14-18)34-25(33-21)8-11-30-12-9-26-35-24(16-37-26)27(36)32-15-23-20(29)5-2-10-31-23/h1-7,10,13-14,16,30H,8-9,11-12,15H2,(H,32,36)(H,33,34)
InChIKeyQLFPDPANLKUHND-UHFFFAOYSA-N
MW518.98 g/mol
LogP4.71
Rot. Bonds10

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

2-[2-[2-[6-(3-chlorophenyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide (PubChem CID 166083865) has the molecular formula C27H24ClFN6O2 and a molecular weight of 518.98 g/mol. Its IUPAC name is 2-[2-[2-[6-(3-chlorophenyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-[2-[6-(3-chlorophenyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide
PubChem CID166083865
Molecular FormulaC27H24ClFN6O2
Molecular Weight518.98 g/mol
Exact Mass518.16
IUPAC Name2-[2-[2-[6-(3-chlorophenyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide
SMILESO=C(NCc1ncccc1F)c1coc(CCNCCc2nc3ccc(-c4cccc(Cl)c4)cc3[nH]2)n1
InChIInChI=1S/C27H24ClFN6O2/c28-19-4-1-3-17(13-19)18-6-7-21-22(14-18)34-25(33-21)8-11-30-12-9-26-35-24(16-37-26)27(36)32-15-23-20(29)5-2-10-31-23/h1-7,10,13-14,16,30H,8-9,11-12,15H2,(H,32,36)(H,33,34)
InChIKeyQLFPDPANLKUHND-UHFFFAOYSA-N
XLogP4.71
TPSA108.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.98
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[6-(3-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-(3-chlorophenyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide (CID 166083865) is 2-[2-[2-[6-(3-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-(3-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-(3-chlorophenyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide is O=C(NCc1ncccc1F)c1coc(CCNCCc2nc3ccc(-c4cccc(Cl)c4)cc3[nH]2)n1.
What is the InChIKey of 2-[2-[2-[6-(3-chlorophenyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is QLFPDPANLKUHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN6O2/c28-19-4-1-3-17(13-19)18-6-7-21-22(14-18)34-25(33-21)8-11-30-12-9-26-35-24(16-37-26)27(36)32-15-23-20(29)5-2-10-31-23/h1-7,10,13-14,16,30H,8-9,11-12,15H2,(H,32,36)(H,33,34).
What are the key properties of 2-[2-[2-[6-(3-chlorophenyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide?
2-[2-[2-[6-(3-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-(3-chlorophenyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 166083865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).