5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;methanol;N-(2-pyrrolidin-1-ylethylsulfanyl)methanamine

C29H39N5O3S — CID 144840991

About 5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;methanol;N-(2-pyrrolidin-1-ylethylsulfanyl)methanamine

5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;methanol;N-(2-pyrrolidin-1-ylethylsulfanyl)methanamine (PubChem CID 144840991) has the molecular formula C29H39N5O3S and a molecular weight of 537.73 g/mol. Its IUPAC name is 5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;methanol;N-(2-pyrrolidin-1-ylethylsulfanyl)methanamine.

Molecular Properties

• Compound Name: 5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;methanol;N-(2-pyrrolidin-1-ylethylsulfanyl)methanamine
• PubChem CID: 144840991
• Molecular Formula: C29H39N5O3S
• Molecular Weight: 537.73 g/mol
• Exact Mass: 537.28
• IUPAC Name: 5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;methanol;N-(2-pyrrolidin-1-ylethylsulfanyl)methanamine
• SMILES: CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4)no2)cc1C#N.CNSCCN1CCCC1.CO
• InChI: InChI=1S/C21H19N3O2.C7H16N2S.CH4O/c1-13(2)25-19-10-9-15(11-16(19)12-22)21-23-20(24-26-21)18-8-4-6-14-5-3-7-17(14)18;1-8-10-7-6-9-4-2-3-5-9;1-2/h4,6,8-11,13H,3,5,7H2,1-2H3;8H,2-7H2,1H3;2H,1H3
• InChIKey: LICNGNLTCCHRGY-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 107.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.73
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;methanol;N-(2-pyrrolidin-1-ylethylsulfanyl)methanamine?

The IUPAC name of 5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;methanol;N-(2-pyrrolidin-1-ylethylsulfanyl)methanamine (CID 144840991) is 5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;methanol;N-(2-pyrrolidin-1-ylethylsulfanyl)methanamine.

What is the SMILES notation for 5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;methanol;N-(2-pyrrolidin-1-ylethylsulfanyl)methanamine?

The canonical SMILES for 5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;methanol;N-(2-pyrrolidin-1-ylethylsulfanyl)methanamine is CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4)no2)cc1C#N.CNSCCN1CCCC1.CO.

What is the InChIKey of 5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;methanol;N-(2-pyrrolidin-1-ylethylsulfanyl)methanamine?

The InChIKey is LICNGNLTCCHRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2.C7H16N2S.CH4O/c1-13(2)25-19-10-9-15(11-16(19)12-22)21-23-20(24-26-21)18-8-4-6-14-5-3-7-17(14)18;1-8-10-7-6-9-4-2-3-5-9;1-2/h4,6,8-11,13H,3,5,7H2,1-2H3;8H,2-7H2,1H3;2H,1H3.

What are the key properties of 5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;methanol;N-(2-pyrrolidin-1-ylethylsulfanyl)methanamine?

5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;methanol;N-(2-pyrrolidin-1-ylethylsulfanyl)methanamine has a molecular weight of 537.73 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;methanol;N-(2-pyrrolidin-1-ylethylsulfanyl)methanamine is sourced from PubChem (CID 144840991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).