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

C65H70FeN18O11 — CID 159130653

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

acetic acid;5-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-3-carboxamide;5-[5-(1H-benzimidazol-2-yl)pentyl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-3-carboxamide;iron;5-[7-(2-nitrophenyl)-6-oxoheptyl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-3-carboxamide (PubChem CID 159130653) has the molecular formula C65H70FeN18O11 and a molecular weight of 1335.23 g/mol. Its IUPAC name is acetic acid;5-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-3-carboxamide;5-[5-(1H-benzimidazol-2-yl)pentyl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-3-carboxamide;iron;5-[7-(2-nitrophenyl)-6-oxoheptyl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: acetic acid;5-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-3-carboxamide;5-[5-(1H-benzimidazol-2-yl)pentyl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-3-carboxamide;iron;5-[7-(2-nitrophenyl)-6-oxoheptyl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-3-carboxamide
• PubChem CID: 159130653
• Molecular Formula: C65H70FeN18O11
• Molecular Weight: 1335.23 g/mol
• Exact Mass: 1334.48
• IUPAC Name: acetic acid;5-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-3-carboxamide;5-[5-(1H-benzimidazol-2-yl)pentyl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-3-carboxamide;iron;5-[7-(2-nitrophenyl)-6-oxoheptyl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-3-carboxamide
• SMILES: CC(=O)O.O=C(CCCCCc1nc(C(=O)NCc2ccccn2)no1)Cc1ccccc1[N+](=O)[O-].O=C(NCc1ccccn1)c1noc(CCCCCc2nc3ccccc3[nH]2)n1.O=C(NCc1ccccn1)c1noc(CCNCCc2nc3ccccc3[nH]2)n1.[Fe]
• InChI: InChI=1S/C22H23N5O5.C21H22N6O2.C20H21N7O2.C2H4O2.Fe/c28-18(14-16-8-4-5-11-19(16)27(30)31)10-2-1-3-12-20-25-21(26-32-20)22(29)24-15-17-9-6-7-13-23-17;28-21(23-14-15-8-6-7-13-22-15)20-26-19(29-27-20)12-3-1-2-11-18-24-16-9-4-5-10-17(16)25-18;28-20(23-13-14-5-3-4-10-22-14)19-26-18(29-27-19)9-12-21-11-8-17-24-15-6-1-2-7-16(15)25-17;1-2(3)4;/h4-9,11,13H,1-3,10,12,14-15H2,(H,24,29);4-10,13H,1-3,11-12,14H2,(H,23,28)(H,24,25);1-7,10,21H,8-9,11-13H2,(H,23,28)(H,24,25);1H3,(H,3,4)
• InChIKey: AUBBSDYERDNJAP-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 409.63 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 30
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1335.23
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

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'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;5-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-3-carboxamide;5-[5-(1H-benzimidazol-2-yl)pentyl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-3-carboxamide;iron;5-[7-(2-nitrophenyl)-6-oxoheptyl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-3-carboxamide?

The IUPAC name of acetic acid;5-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-3-carboxamide;5-[5-(1H-benzimidazol-2-yl)pentyl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-3-carboxamide;iron;5-[7-(2-nitrophenyl)-6-oxoheptyl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-3-carboxamide (CID 159130653) is acetic acid;5-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-3-carboxamide;5-[5-(1H-benzimidazol-2-yl)pentyl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-3-carboxamide;iron;5-[7-(2-nitrophenyl)-6-oxoheptyl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-3-carboxamide.

What is the SMILES notation for acetic acid;5-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-3-carboxamide;5-[5-(1H-benzimidazol-2-yl)pentyl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-3-carboxamide;iron;5-[7-(2-nitrophenyl)-6-oxoheptyl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-3-carboxamide?

The canonical SMILES for acetic acid;5-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-3-carboxamide;5-[5-(1H-benzimidazol-2-yl)pentyl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-3-carboxamide;iron;5-[7-(2-nitrophenyl)-6-oxoheptyl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-3-carboxamide is CC(=O)O.O=C(CCCCCc1nc(C(=O)NCc2ccccn2)no1)Cc1ccccc1[N+](=O)[O-].O=C(NCc1ccccn1)c1noc(CCCCCc2nc3ccccc3[nH]2)n1.O=C(NCc1ccccn1)c1noc(CCNCCc2nc3ccccc3[nH]2)n1.[Fe].

What is the InChIKey of acetic acid;5-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-3-carboxamide;5-[5-(1H-benzimidazol-2-yl)pentyl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-3-carboxamide;iron;5-[7-(2-nitrophenyl)-6-oxoheptyl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-3-carboxamide?

The InChIKey is AUBBSDYERDNJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O5.C21H22N6O2.C20H21N7O2.C2H4O2.Fe/c28-18(14-16-8-4-5-11-19(16)27(30)31)10-2-1-3-12-20-25-21(26-32-20)22(29)24-15-17-9-6-7-13-23-17;28-21(23-14-15-8-6-7-13-22-15)20-26-19(29-27-20)12-3-1-2-11-18-24-16-9-4-5-10-17(16)25-18;28-20(23-13-14-5-3-4-10-22-14)19-26-18(29-27-19)9-12-21-11-8-17-24-15-6-1-2-7-16(15)25-17;1-2(3)4;/h4-9,11,13H,1-3,10,12,14-15H2,(H,24,29);4-10,13H,1-3,11-12,14H2,(H,23,28)(H,24,25);1-7,10,21H,8-9,11-13H2,(H,23,28)(H,24,25);1H3,(H,3,4);.

What are the key properties of acetic acid;5-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-3-carboxamide;5-[5-(1H-benzimidazol-2-yl)pentyl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-3-carboxamide;iron;5-[7-(2-nitrophenyl)-6-oxoheptyl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-3-carboxamide?

acetic acid;5-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-3-carboxamide;5-[5-(1H-benzimidazol-2-yl)pentyl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-3-carboxamide;iron;5-[7-(2-nitrophenyl)-6-oxoheptyl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 1335.23 g/mol, XLogP of 8.18, 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-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-3-carboxamide;5-[5-(1H-benzimidazol-2-yl)pentyl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-3-carboxamide;iron;5-[7-(2-nitrophenyl)-6-oxoheptyl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 159130653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).