5-[3-[(1S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1S)-1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile

C52H62N8O4S2Si — CID 160723941

About 5-[3-[(1S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1S)-1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile

5-[3-[(1S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1S)-1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 160723941) has the molecular formula C52H62N8O4S2Si and a molecular weight of 955.34 g/mol. Its IUPAC name is 5-[3-[(1S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1S)-1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

• Compound Name: 5-[3-[(1S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1S)-1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile
• PubChem CID: 160723941
• Molecular Formula: C52H62N8O4S2Si
• Molecular Weight: 955.34 g/mol
• Exact Mass: 954.41
• IUPAC Name: 5-[3-[(1S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1S)-1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile
• SMILES: CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCCO)ns2)cc1C#N.CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCCO[Si](C)(C)C(C)(C)C)ns2)cc1C#N
• InChI: InChI=1S/C29H38N4O2SSi.C23H24N4O2S/c1-19(2)35-26-14-11-20(17-21(26)18-30)28-32-27(33-36-28)24-10-8-9-23-22(24)12-13-25(23)31-15-16-34-37(6,7)29(3,4)5;1-14(2)29-21-9-6-15(12-16(21)13-24)23-26-22(27-30-23)19-5-3-4-18-17(19)7-8-20(18)25-10-11-28/h8-11,14,17,19,25,31H,12-13,15-16H2,1-7H3;3-6,9,12,14,20,25,28H,7-8,10-11H2,1-2H3/t25-;20-/m00/s1
• InChIKey: RTLNRPPAKFQFCF-ZMYHMYPCSA-N
• XLogP: 11.23
• TPSA: 171.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.34
LogP ≤ 5	11.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1S)-1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile?

The IUPAC name of 5-[3-[(1S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1S)-1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile (CID 160723941) is 5-[3-[(1S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1S)-1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile.

What is the SMILES notation for 5-[3-[(1S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1S)-1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile?

The canonical SMILES for 5-[3-[(1S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1S)-1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCCO)ns2)cc1C#N.CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCCO[Si](C)(C)C(C)(C)C)ns2)cc1C#N.

What is the InChIKey of 5-[3-[(1S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1S)-1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile?

The InChIKey is RTLNRPPAKFQFCF-ZMYHMYPCSA-N. The full InChI is InChI=1S/C29H38N4O2SSi.C23H24N4O2S/c1-19(2)35-26-14-11-20(17-21(26)18-30)28-32-27(33-36-28)24-10-8-9-23-22(24)12-13-25(23)31-15-16-34-37(6,7)29(3,4)5;1-14(2)29-21-9-6-15(12-16(21)13-24)23-26-22(27-30-23)19-5-3-4-18-17(19)7-8-20(18)25-10-11-28/h8-11,14,17,19,25,31H,12-13,15-16H2,1-7H3;3-6,9,12,14,20,25,28H,7-8,10-11H2,1-2H3/t25-;20-/m00/s1.

What are the key properties of 5-[3-[(1S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1S)-1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile?

5-[3-[(1S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1S)-1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 955.34 g/mol, XLogP of 11.23, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(1S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1S)-1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 160723941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).