5-[3-[(1R)-1-(3-oxobutylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1S)-1-(4-oxopentylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile

C51H54N8O6 — CID 123924648

About 5-[3-[(1R)-1-(3-oxobutylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1S)-1-(4-oxopentylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile

5-[3-[(1R)-1-(3-oxobutylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1S)-1-(4-oxopentylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 123924648) has the molecular formula C51H54N8O6 and a molecular weight of 875.04 g/mol. Its IUPAC name is 5-[3-[(1R)-1-(3-oxobutylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1S)-1-(4-oxopentylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

• Compound Name: 5-[3-[(1R)-1-(3-oxobutylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1S)-1-(4-oxopentylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
• PubChem CID: 123924648
• Molecular Formula: C51H54N8O6
• Molecular Weight: 875.04 g/mol
• Exact Mass: 874.42
• IUPAC Name: 5-[3-[(1R)-1-(3-oxobutylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1S)-1-(4-oxopentylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
• SMILES: CC(=O)CCCN[C@H]1CCc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21.CC(=O)CCN[C@@H]1CCc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21
• InChI: InChI=1S/C26H28N4O3.C25H26N4O3/c1-16(2)32-24-12-9-18(14-19(24)15-27)26-29-25(30-33-26)22-8-4-7-21-20(22)10-11-23(21)28-13-5-6-17(3)31;1-15(2)31-23-10-7-17(13-18(23)14-26)25-28-24(29-32-25)21-6-4-5-20-19(21)8-9-22(20)27-12-11-16(3)30/h4,7-9,12,14,16,23,28H,5-6,10-11,13H2,1-3H3;4-7,10,13,15,22,27H,8-9,11-12H2,1-3H3/t23-;22-/m01/s1
• InChIKey: IXPTYWAWWIOWIU-RWMCHVOKSA-N
• XLogP: 9.63
• TPSA: 202.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.04
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1R)-1-(3-oxobutylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1S)-1-(4-oxopentylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?

The IUPAC name of 5-[3-[(1R)-1-(3-oxobutylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1S)-1-(4-oxopentylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (CID 123924648) is 5-[3-[(1R)-1-(3-oxobutylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1S)-1-(4-oxopentylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile.

What is the SMILES notation for 5-[3-[(1R)-1-(3-oxobutylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1S)-1-(4-oxopentylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?

The canonical SMILES for 5-[3-[(1R)-1-(3-oxobutylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1S)-1-(4-oxopentylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is CC(=O)CCCN[C@H]1CCc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21.CC(=O)CCN[C@@H]1CCc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21.

What is the InChIKey of 5-[3-[(1R)-1-(3-oxobutylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1S)-1-(4-oxopentylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?

The InChIKey is IXPTYWAWWIOWIU-RWMCHVOKSA-N. The full InChI is InChI=1S/C26H28N4O3.C25H26N4O3/c1-16(2)32-24-12-9-18(14-19(24)15-27)26-29-25(30-33-26)22-8-4-7-21-20(22)10-11-23(21)28-13-5-6-17(3)31;1-15(2)31-23-10-7-17(13-18(23)14-26)25-28-24(29-32-25)21-6-4-5-20-19(21)8-9-22(20)27-12-11-16(3)30/h4,7-9,12,14,16,23,28H,5-6,10-11,13H2,1-3H3;4-7,10,13,15,22,27H,8-9,11-12H2,1-3H3/t23-;22-/m01/s1.

What are the key properties of 5-[3-[(1R)-1-(3-oxobutylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1S)-1-(4-oxopentylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?

5-[3-[(1R)-1-(3-oxobutylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1S)-1-(4-oxopentylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 875.04 g/mol, XLogP of 9.63, 17 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(1R)-1-(3-oxobutylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1S)-1-(4-oxopentylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 123924648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).