5-[3-[1-[2-(azetidin-1-yl)ethoxyimino]-2,3-dihydroinden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile

C26H27N5O3 — CID 166761231

About 5-[3-[1-[2-(azetidin-1-yl)ethoxyimino]-2,3-dihydroinden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile

5-[3-[1-[2-(azetidin-1-yl)ethoxyimino]-2,3-dihydroinden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 166761231) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 5-[3-[1-[2-(azetidin-1-yl)ethoxyimino]-2,3-dihydroinden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

• Compound Name: 5-[3-[1-[2-(azetidin-1-yl)ethoxyimino]-2,3-dihydroinden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
• PubChem CID: 166761231
• Molecular Formula: C26H27N5O3
• Molecular Weight: 457.53 g/mol
• Exact Mass: 457.21
• IUPAC Name: 5-[3-[1-[2-(azetidin-1-yl)ethoxyimino]-2,3-dihydroinden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
• SMILES: CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4=NOCCN3CCC3)no2)cc1C#N
• InChI: InChI=1S/C26H27N5O3/c1-17(2)33-24-10-7-18(15-19(24)16-27)26-28-25(30-34-26)22-6-3-5-21-20(22)8-9-23(21)29-32-14-13-31-11-4-12-31/h3,5-7,10,15,17H,4,8-9,11-14H2,1-2H3
• InChIKey: GDDFIQUZOFAFJJ-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 96.77 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.53
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-[2-(azetidin-1-yl)ethoxyimino]-2,3-dihydroinden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?

The IUPAC name of 5-[3-[1-[2-(azetidin-1-yl)ethoxyimino]-2,3-dihydroinden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (CID 166761231) is 5-[3-[1-[2-(azetidin-1-yl)ethoxyimino]-2,3-dihydroinden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile.

What is the SMILES notation for 5-[3-[1-[2-(azetidin-1-yl)ethoxyimino]-2,3-dihydroinden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?

The canonical SMILES for 5-[3-[1-[2-(azetidin-1-yl)ethoxyimino]-2,3-dihydroinden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4=NOCCN3CCC3)no2)cc1C#N.

What is the InChIKey of 5-[3-[1-[2-(azetidin-1-yl)ethoxyimino]-2,3-dihydroinden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?

The InChIKey is GDDFIQUZOFAFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-17(2)33-24-10-7-18(15-19(24)16-27)26-28-25(30-34-26)22-6-3-5-21-20(22)8-9-23(21)29-32-14-13-31-11-4-12-31/h3,5-7,10,15,17H,4,8-9,11-14H2,1-2H3.

What are the key properties of 5-[3-[1-[2-(azetidin-1-yl)ethoxyimino]-2,3-dihydroinden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?

5-[3-[1-[2-(azetidin-1-yl)ethoxyimino]-2,3-dihydroinden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 457.53 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[1-[2-(azetidin-1-yl)ethoxyimino]-2,3-dihydroinden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 166761231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).