2-propan-2-yloxy-5-[3-[1-(2-pyrrolidin-1-ylethylsulfanylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile

C27H31N5O2S — CID 144841118

About 2-propan-2-yloxy-5-[3-[1-(2-pyrrolidin-1-ylethylsulfanylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile

2-propan-2-yloxy-5-[3-[1-(2-pyrrolidin-1-ylethylsulfanylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile (PubChem CID 144841118) has the molecular formula C27H31N5O2S and a molecular weight of 489.65 g/mol. Its IUPAC name is 2-propan-2-yloxy-5-[3-[1-(2-pyrrolidin-1-ylethylsulfanylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-propan-2-yloxy-5-[3-[1-(2-pyrrolidin-1-ylethylsulfanylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile
• PubChem CID: 144841118
• Molecular Formula: C27H31N5O2S
• Molecular Weight: 489.65 g/mol
• Exact Mass: 489.22
• IUPAC Name: 2-propan-2-yloxy-5-[3-[1-(2-pyrrolidin-1-ylethylsulfanylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile
• SMILES: CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4NSCCN3CCCC3)no2)cc1C#N
• InChI: InChI=1S/C27H31N5O2S/c1-18(2)33-25-11-8-19(16-20(25)17-28)27-29-26(30-34-27)23-7-5-6-22-21(23)9-10-24(22)31-35-15-14-32-12-3-4-13-32/h5-8,11,16,18,24,31H,3-4,9-10,12-15H2,1-2H3
• InChIKey: NMZRGOCMLFSEIL-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 87.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.65
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxy-5-[3-[1-(2-pyrrolidin-1-ylethylsulfanylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile?

The IUPAC name of 2-propan-2-yloxy-5-[3-[1-(2-pyrrolidin-1-ylethylsulfanylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile (CID 144841118) is 2-propan-2-yloxy-5-[3-[1-(2-pyrrolidin-1-ylethylsulfanylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile.

What is the SMILES notation for 2-propan-2-yloxy-5-[3-[1-(2-pyrrolidin-1-ylethylsulfanylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile?

The canonical SMILES for 2-propan-2-yloxy-5-[3-[1-(2-pyrrolidin-1-ylethylsulfanylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile is CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4NSCCN3CCCC3)no2)cc1C#N.

What is the InChIKey of 2-propan-2-yloxy-5-[3-[1-(2-pyrrolidin-1-ylethylsulfanylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile?

The InChIKey is NMZRGOCMLFSEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2S/c1-18(2)33-25-11-8-19(16-20(25)17-28)27-29-26(30-34-27)23-7-5-6-22-21(23)9-10-24(22)31-35-15-14-32-12-3-4-13-32/h5-8,11,16,18,24,31H,3-4,9-10,12-15H2,1-2H3.

What are the key properties of 2-propan-2-yloxy-5-[3-[1-(2-pyrrolidin-1-ylethylsulfanylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile?

2-propan-2-yloxy-5-[3-[1-(2-pyrrolidin-1-ylethylsulfanylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile has a molecular weight of 489.65 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-propan-2-yloxy-5-[3-[1-(2-pyrrolidin-1-ylethylsulfanylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile is sourced from PubChem (CID 144841118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).