2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-phenylimidazol-1-yl]acetonitrile

C20H18N6O — CID 143009044

About 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-phenylimidazol-1-yl]acetonitrile

2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-phenylimidazol-1-yl]acetonitrile (PubChem CID 143009044) has the molecular formula C20H18N6O and a molecular weight of 358.41 g/mol. Its IUPAC name is 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-phenylimidazol-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-phenylimidazol-1-yl]acetonitrile
• PubChem CID: 143009044
• Molecular Formula: C20H18N6O
• Molecular Weight: 358.41 g/mol
• Exact Mass: 358.15
• IUPAC Name: 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-phenylimidazol-1-yl]acetonitrile
• SMILES: C=C/C=C\C=C(/C)c1nc(-c2nonc2N)n(CC#N)c1-c1ccccc1
• InChI: InChI=1S/C20H18N6O/c1-3-4-6-9-14(2)16-18(15-10-7-5-8-11-15)26(13-12-21)20(23-16)17-19(22)25-27-24-17/h3-11H,1,13H2,2H3,(H2,22,25)/b6-4-,14-9+
• InChIKey: BPPCCZUKCLNEFH-AQSUQLKASA-N
• XLogP: 3.85
• TPSA: 106.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.41
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-phenylimidazol-1-yl]acetonitrile?

The IUPAC name of 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-phenylimidazol-1-yl]acetonitrile (CID 143009044) is 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-phenylimidazol-1-yl]acetonitrile.

What is the SMILES notation for 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-phenylimidazol-1-yl]acetonitrile?

The canonical SMILES for 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-phenylimidazol-1-yl]acetonitrile is C=C/C=C\C=C(/C)c1nc(-c2nonc2N)n(CC#N)c1-c1ccccc1.

What is the InChIKey of 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-phenylimidazol-1-yl]acetonitrile?

The InChIKey is BPPCCZUKCLNEFH-AQSUQLKASA-N. The full InChI is InChI=1S/C20H18N6O/c1-3-4-6-9-14(2)16-18(15-10-7-5-8-11-15)26(13-12-21)20(23-16)17-19(22)25-27-24-17/h3-11H,1,13H2,2H3,(H2,22,25)/b6-4-,14-9+.

What are the key properties of 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-phenylimidazol-1-yl]acetonitrile?

2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-phenylimidazol-1-yl]acetonitrile has a molecular weight of 358.41 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-phenylimidazol-1-yl]acetonitrile is sourced from PubChem (CID 143009044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).