2-(2-aminosulfanylethylamino)ethanol;5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;ethane

C27H37N5O3S — CID 144841027

About 2-(2-aminosulfanylethylamino)ethanol;5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;ethane

2-(2-aminosulfanylethylamino)ethanol;5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;ethane (PubChem CID 144841027) has the molecular formula C27H37N5O3S and a molecular weight of 511.69 g/mol. Its IUPAC name is 2-(2-aminosulfanylethylamino)ethanol;5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;ethane.

Molecular Properties

• Compound Name: 2-(2-aminosulfanylethylamino)ethanol;5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;ethane
• PubChem CID: 144841027
• Molecular Formula: C27H37N5O3S
• Molecular Weight: 511.69 g/mol
• Exact Mass: 511.26
• IUPAC Name: 2-(2-aminosulfanylethylamino)ethanol;5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;ethane
• SMILES: CC.CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4)no2)cc1C#N.NSCCNCCO
• InChI: InChI=1S/C21H19N3O2.C4H12N2OS.C2H6/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;5-8-4-2-6-1-3-7;1-2/h4,6,8-11,13H,3,5,7H2,1-2H3;6-7H,1-5H2;1-2H3
• InChIKey: AIWNWLSWPOWFJP-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 130.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.69
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
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 2-(2-aminosulfanylethylamino)ethanol;5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;ethane?

The IUPAC name of 2-(2-aminosulfanylethylamino)ethanol;5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;ethane (CID 144841027) is 2-(2-aminosulfanylethylamino)ethanol;5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;ethane.

What is the SMILES notation for 2-(2-aminosulfanylethylamino)ethanol;5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;ethane?

The canonical SMILES for 2-(2-aminosulfanylethylamino)ethanol;5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;ethane is CC.CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4)no2)cc1C#N.NSCCNCCO.

What is the InChIKey of 2-(2-aminosulfanylethylamino)ethanol;5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;ethane?

The InChIKey is AIWNWLSWPOWFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2.C4H12N2OS.C2H6/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;5-8-4-2-6-1-3-7;1-2/h4,6,8-11,13H,3,5,7H2,1-2H3;6-7H,1-5H2;1-2H3.

What are the key properties of 2-(2-aminosulfanylethylamino)ethanol;5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;ethane?

2-(2-aminosulfanylethylamino)ethanol;5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;ethane has a molecular weight of 511.69 g/mol, XLogP of 4.75, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-aminosulfanylethylamino)ethanol;5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;ethane is sourced from PubChem (CID 144841027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).