acetic acid;5-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,2,4-oxadiazole-3-carboxamide;5-[5-(1H-benzimidazol-2-yl)pentyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,2,4-oxadiazole-3-carboxamide;N-[(3-fluoro-2-pyridinyl)methyl]-5-[7-(2-nitrophenyl)-6-oxoheptyl]-1,2,4-oxadiazole-3-carboxamide;iron

C65H67F3FeN18O11 — CID 159186279

IUPACacetic acid;5-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,2,4-oxadiazole-3-carboxamide;5-[5-(1H-benzimidazol-2-yl)pentyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,2,4-oxadiazole-3-carboxamide;N-[(3-fluoro-2-pyridinyl)methyl]-5-[7-(2-nitrophenyl)-6-oxoheptyl]-1,2,4-oxadiazole-3-carboxamide;iron
SMILESCC(=O)O.O=C(CCCCCc1nc(C(=O)NCc2ncccc2F)no1)Cc1ccccc1[N+](=O)[O-].O=C(NCc1ncccc1F)c1noc(CCCCCc2nc3ccccc3[nH]2)n1.O=C(NCc1ncccc1F)c1noc(CCNCCc2nc3ccccc3[nH]2)n1.[Fe]
InChIInChI=1S/C22H22FN5O5.C21H21FN6O2.C20H20FN7O2.C2H4O2.Fe/c23-17-9-6-12-24-18(17)14-25-22(30)21-26-20(33-27-21)11-3-1-2-8-16(29)13-15-7-4-5-10-19(15)28(31)32;22-14-7-6-12-23-17(14)13-24-21(29)20-27-19(30-28-20)11-3-1-2-10-18-25-15-8-4-5-9-16(15)26-18;21-13-4-3-9-23-16(13)12-24-20(29)19-27-18(30-28-19)8-11-22-10-7-17-25-14-5-1-2-6-15(14)26-17;1-2(3)4;/h4-7,9-10,12H,1-3,8,11,13-14H2,(H,25,30);4-9,12H,1-3,10-11,13H2,(H,24,29)(H,25,26);1-6,9,22H,7-8,10-12H2,(H,24,29)(H,25,26);1H3,(H,3,4);
InChIKeyMSNFBHJCJLSFQI-UHFFFAOYSA-N
MW1389.20 g/mol
LogP8.60
Rot. Bonds30

About acetic acid;5-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,2,4-oxadiazole-3-carboxamide;5-[5-(1H-benzimidazol-2-yl)pentyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,2,4-oxadiazole-3-carboxamide;N-[(3-fluoro-2-pyridinyl)methyl]-5-[7-(2-nitrophenyl)-6-oxoheptyl]-1,2,4-oxadiazole-3-carboxamide;iron

acetic acid;5-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,2,4-oxadiazole-3-carboxamide;5-[5-(1H-benzimidazol-2-yl)pentyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,2,4-oxadiazole-3-carboxamide;N-[(3-fluoro-2-pyridinyl)methyl]-5-[7-(2-nitrophenyl)-6-oxoheptyl]-1,2,4-oxadiazole-3-carboxamide;iron (PubChem CID 159186279) has the molecular formula C65H67F3FeN18O11 and a molecular weight of 1389.20 g/mol. Its IUPAC name is acetic acid;5-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,2,4-oxadiazole-3-carboxamide;5-[5-(1H-benzimidazol-2-yl)pentyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,2,4-oxadiazole-3-carboxamide;N-[(3-fluoro-2-pyridinyl)methyl]-5-[7-(2-nitrophenyl)-6-oxoheptyl]-1,2,4-oxadiazole-3-carboxamide;iron.

Molecular Properties

Compound Nameacetic acid;5-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,2,4-oxadiazole-3-carboxamide;5-[5-(1H-benzimidazol-2-yl)pentyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,2,4-oxadiazole-3-carboxamide;N-[(3-fluoro-2-pyridinyl)methyl]-5-[7-(2-nitrophenyl)-6-oxoheptyl]-1,2,4-oxadiazole-3-carboxamide;iron
PubChem CID159186279
Molecular FormulaC65H67F3FeN18O11
Molecular Weight1389.20 g/mol
Exact Mass1388.45
IUPAC Nameacetic acid;5-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,2,4-oxadiazole-3-carboxamide;5-[5-(1H-benzimidazol-2-yl)pentyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,2,4-oxadiazole-3-carboxamide;N-[(3-fluoro-2-pyridinyl)methyl]-5-[7-(2-nitrophenyl)-6-oxoheptyl]-1,2,4-oxadiazole-3-carboxamide;iron
SMILESCC(=O)O.O=C(CCCCCc1nc(C(=O)NCc2ncccc2F)no1)Cc1ccccc1[N+](=O)[O-].O=C(NCc1ncccc1F)c1noc(CCCCCc2nc3ccccc3[nH]2)n1.O=C(NCc1ncccc1F)c1noc(CCNCCc2nc3ccccc3[nH]2)n1.[Fe]
InChIInChI=1S/C22H22FN5O5.C21H21FN6O2.C20H20FN7O2.C2H4O2.Fe/c23-17-9-6-12-24-18(17)14-25-22(30)21-26-20(33-27-21)11-3-1-2-8-16(29)13-15-7-4-5-10-19(15)28(31)32;22-14-7-6-12-23-17(14)13-24-21(29)20-27-19(30-28-20)11-3-1-2-10-18-25-15-8-4-5-9-16(15)26-18;21-13-4-3-9-23-16(13)12-24-20(29)19-27-18(30-28-19)8-11-22-10-7-17-25-14-5-1-2-6-15(14)26-17;1-2(3)4;/h4-7,9-10,12H,1-3,8,11,13-14H2,(H,25,30);4-9,12H,1-3,10-11,13H2,(H,24,29)(H,25,26);1-6,9,22H,7-8,10-12H2,(H,24,29)(H,25,26);1H3,(H,3,4);
InChIKeyMSNFBHJCJLSFQI-UHFFFAOYSA-N
XLogP8.60
TPSA409.63 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds30
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001389.20
LogP ≤ 58.60
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze acetic acid;5-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,2,4-oxadiazole-3-carboxamide;5-[5-(1H-benzimidazol-2-yl)pentyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,2,4-oxadiazole-3-carboxamide;N-[(3-fluoro-2-pyridinyl)methyl]-5-[7-(2-nitrophenyl)-6-oxoheptyl]-1,2,4-oxadiazole-3-carboxamide;iron with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;5-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,2,4-oxadiazole-3-carboxamide;5-[5-(1H-benzimidazol-2-yl)pentyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,2,4-oxadiazole-3-carboxamide;N-[(3-fluoro-2-pyridinyl)methyl]-5-[7-(2-nitrophenyl)-6-oxoheptyl]-1,2,4-oxadiazole-3-carboxamide;iron?
The IUPAC name of acetic acid;5-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,2,4-oxadiazole-3-carboxamide;5-[5-(1H-benzimidazol-2-yl)pentyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,2,4-oxadiazole-3-carboxamide;N-[(3-fluoro-2-pyridinyl)methyl]-5-[7-(2-nitrophenyl)-6-oxoheptyl]-1,2,4-oxadiazole-3-carboxamide;iron (CID 159186279) is acetic acid;5-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,2,4-oxadiazole-3-carboxamide;5-[5-(1H-benzimidazol-2-yl)pentyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,2,4-oxadiazole-3-carboxamide;N-[(3-fluoro-2-pyridinyl)methyl]-5-[7-(2-nitrophenyl)-6-oxoheptyl]-1,2,4-oxadiazole-3-carboxamide;iron.
What is the SMILES notation for acetic acid;5-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,2,4-oxadiazole-3-carboxamide;5-[5-(1H-benzimidazol-2-yl)pentyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,2,4-oxadiazole-3-carboxamide;N-[(3-fluoro-2-pyridinyl)methyl]-5-[7-(2-nitrophenyl)-6-oxoheptyl]-1,2,4-oxadiazole-3-carboxamide;iron?
The canonical SMILES for acetic acid;5-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,2,4-oxadiazole-3-carboxamide;5-[5-(1H-benzimidazol-2-yl)pentyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,2,4-oxadiazole-3-carboxamide;N-[(3-fluoro-2-pyridinyl)methyl]-5-[7-(2-nitrophenyl)-6-oxoheptyl]-1,2,4-oxadiazole-3-carboxamide;iron is CC(=O)O.O=C(CCCCCc1nc(C(=O)NCc2ncccc2F)no1)Cc1ccccc1[N+](=O)[O-].O=C(NCc1ncccc1F)c1noc(CCCCCc2nc3ccccc3[nH]2)n1.O=C(NCc1ncccc1F)c1noc(CCNCCc2nc3ccccc3[nH]2)n1.[Fe].
What is the InChIKey of acetic acid;5-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,2,4-oxadiazole-3-carboxamide;5-[5-(1H-benzimidazol-2-yl)pentyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,2,4-oxadiazole-3-carboxamide;N-[(3-fluoro-2-pyridinyl)methyl]-5-[7-(2-nitrophenyl)-6-oxoheptyl]-1,2,4-oxadiazole-3-carboxamide;iron?
The InChIKey is MSNFBHJCJLSFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O5.C21H21FN6O2.C20H20FN7O2.C2H4O2.Fe/c23-17-9-6-12-24-18(17)14-25-22(30)21-26-20(33-27-21)11-3-1-2-8-16(29)13-15-7-4-5-10-19(15)28(31)32;22-14-7-6-12-23-17(14)13-24-21(29)20-27-19(30-28-20)11-3-1-2-10-18-25-15-8-4-5-9-16(15)26-18;21-13-4-3-9-23-16(13)12-24-20(29)19-27-18(30-28-19)8-11-22-10-7-17-25-14-5-1-2-6-15(14)26-17;1-2(3)4;/h4-7,9-10,12H,1-3,8,11,13-14H2,(H,25,30);4-9,12H,1-3,10-11,13H2,(H,24,29)(H,25,26);1-6,9,22H,7-8,10-12H2,(H,24,29)(H,25,26);1H3,(H,3,4);.
What are the key properties of acetic acid;5-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,2,4-oxadiazole-3-carboxamide;5-[5-(1H-benzimidazol-2-yl)pentyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,2,4-oxadiazole-3-carboxamide;N-[(3-fluoro-2-pyridinyl)methyl]-5-[7-(2-nitrophenyl)-6-oxoheptyl]-1,2,4-oxadiazole-3-carboxamide;iron?
acetic acid;5-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,2,4-oxadiazole-3-carboxamide;5-[5-(1H-benzimidazol-2-yl)pentyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,2,4-oxadiazole-3-carboxamide;N-[(3-fluoro-2-pyridinyl)methyl]-5-[7-(2-nitrophenyl)-6-oxoheptyl]-1,2,4-oxadiazole-3-carboxamide;iron has a molecular weight of 1389.20 g/mol, XLogP of 8.60, 30 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;5-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,2,4-oxadiazole-3-carboxamide;5-[5-(1H-benzimidazol-2-yl)pentyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,2,4-oxadiazole-3-carboxamide;N-[(3-fluoro-2-pyridinyl)methyl]-5-[7-(2-nitrophenyl)-6-oxoheptyl]-1,2,4-oxadiazole-3-carboxamide;iron is sourced from PubChem (CID 159186279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).