(1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-N-(1,1-dideuteriopropyl)-2,3-dihydro-1H-inden-1-amine;(1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-N-(2,2-dideuteriopropyl)-2,3-dihydro-1H-inden-1-amine;(1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-N-(1,1,2,2-tetradeuteriopropyl)-2,3-dihydro-1H-inden-1-amine

C72H78N12O6 — CID 161492850

About (1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-N-(1,1-dideuteriopropyl)-2,3-dihydro-1H-inden-1-amine;(1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-N-(2,2-dideuteriopropyl)-2,3-dihydro-1H-inden-1-amine;(1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-N-(1,1,2,2-tetradeuteriopropyl)-2,3-dihydro-1H-inden-1-amine

(1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-N-(1,1-dideuteriopropyl)-2,3-dihydro-1H-inden-1-amine;(1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-N-(2,2-dideuteriopropyl)-2,3-dihydro-1H-inden-1-amine;(1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-N-(1,1,2,2-tetradeuteriopropyl)-2,3-dihydro-1H-inden-1-amine (PubChem CID 161492850) has the molecular formula C72H78N12O6 and a molecular weight of 1218.56 g/mol. Its IUPAC name is (1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-N-(1,1-dideuteriopropyl)-2,3-dihydro-1H-inden-1-amine;(1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-N-(2,2-dideuteriopropyl)-2,3-dihydro-1H-inden-1-amine;(1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-N-(1,1,2,2-tetradeuteriopropyl)-2,3-dihydro-1H-inden-1-amine.

Molecular Properties

• Compound Name: (1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-N-(1,1-dideuteriopropyl)-2,3-dihydro-1H-inden-1-amine;(1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-N-(2,2-dideuteriopropyl)-2,3-dihydro-1H-inden-1-amine;(1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-N-(1,1,2,2-tetradeuteriopropyl)-2,3-dihydro-1H-inden-1-amine
• PubChem CID: 161492850
• Molecular Formula: C72H78N12O6
• Molecular Weight: 1218.56 g/mol
• Exact Mass: 1217.69
• IUPAC Name: (1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-N-(1,1-dideuteriopropyl)-2,3-dihydro-1H-inden-1-amine;(1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-N-(2,2-dideuteriopropyl)-2,3-dihydro-1H-inden-1-amine;(1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-N-(1,1,2,2-tetradeuteriopropyl)-2,3-dihydro-1H-inden-1-amine
• SMILES: [2H]C(C)(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NC([2H])([2H])C([2H])([2H])C)no2)cc1[N+]#[C-].[2H]C([2H])(C)CN[C@H]1CCc2c(-c3noc(-c4ccc(OC([2H])(C)C)c([N+]#[C-])c4)n3)cccc21.[2H]C([2H])(CC)N[C@H]1CCc2c(-c3noc(-c4ccc(OC([2H])(C)C)c([N+]#[C-])c4)n3)cccc21
• InChI: InChI=1S/3C24H26N4O2/c3*1-5-13-26-20-11-10-17-18(20)7-6-8-19(17)23-27-24(30-28-23)16-9-12-22(29-15(2)3)21(14-16)25-4/h3*6-9,12,14-15,20,26H,5,10-11,13H2,1-3H3/t3*20-/m000/s1/i5D2,13D2,15D;13D2,15D;5D2,15D
• InChIKey: WFVFSUVJWSWKPQ-NDYXIHDSSA-N
• XLogP: 17.19
• TPSA: 193.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1218.56
LogP ≤ 5	17.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-N-(1,1-dideuteriopropyl)-2,3-dihydro-1H-inden-1-amine;(1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-N-(2,2-dideuteriopropyl)-2,3-dihydro-1H-inden-1-amine;(1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-N-(1,1,2,2-tetradeuteriopropyl)-2,3-dihydro-1H-inden-1-amine?

The IUPAC name of (1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-N-(1,1-dideuteriopropyl)-2,3-dihydro-1H-inden-1-amine;(1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-N-(2,2-dideuteriopropyl)-2,3-dihydro-1H-inden-1-amine;(1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-N-(1,1,2,2-tetradeuteriopropyl)-2,3-dihydro-1H-inden-1-amine (CID 161492850) is (1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-N-(1,1-dideuteriopropyl)-2,3-dihydro-1H-inden-1-amine;(1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-N-(2,2-dideuteriopropyl)-2,3-dihydro-1H-inden-1-amine;(1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-N-(1,1,2,2-tetradeuteriopropyl)-2,3-dihydro-1H-inden-1-amine.

What is the SMILES notation for (1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-N-(1,1-dideuteriopropyl)-2,3-dihydro-1H-inden-1-amine;(1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-N-(2,2-dideuteriopropyl)-2,3-dihydro-1H-inden-1-amine;(1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-N-(1,1,2,2-tetradeuteriopropyl)-2,3-dihydro-1H-inden-1-amine?

The canonical SMILES for (1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-N-(1,1-dideuteriopropyl)-2,3-dihydro-1H-inden-1-amine;(1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-N-(2,2-dideuteriopropyl)-2,3-dihydro-1H-inden-1-amine;(1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-N-(1,1,2,2-tetradeuteriopropyl)-2,3-dihydro-1H-inden-1-amine is [2H]C(C)(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NC([2H])([2H])C([2H])([2H])C)no2)cc1[N+]#[C-].[2H]C([2H])(C)CN[C@H]1CCc2c(-c3noc(-c4ccc(OC([2H])(C)C)c([N+]#[C-])c4)n3)cccc21.[2H]C([2H])(CC)N[C@H]1CCc2c(-c3noc(-c4ccc(OC([2H])(C)C)c([N+]#[C-])c4)n3)cccc21.

What is the InChIKey of (1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-N-(1,1-dideuteriopropyl)-2,3-dihydro-1H-inden-1-amine;(1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-N-(2,2-dideuteriopropyl)-2,3-dihydro-1H-inden-1-amine;(1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-N-(1,1,2,2-tetradeuteriopropyl)-2,3-dihydro-1H-inden-1-amine?

The InChIKey is WFVFSUVJWSWKPQ-NDYXIHDSSA-N. The full InChI is InChI=1S/3C24H26N4O2/c3*1-5-13-26-20-11-10-17-18(20)7-6-8-19(17)23-27-24(30-28-23)16-9-12-22(29-15(2)3)21(14-16)25-4/h3*6-9,12,14-15,20,26H,5,10-11,13H2,1-3H3/t3*20-/m000/s1/i5D2,13D2,15D;13D2,15D;5D2,15D.

What are the key properties of (1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-N-(1,1-dideuteriopropyl)-2,3-dihydro-1H-inden-1-amine;(1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-N-(2,2-dideuteriopropyl)-2,3-dihydro-1H-inden-1-amine;(1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-N-(1,1,2,2-tetradeuteriopropyl)-2,3-dihydro-1H-inden-1-amine?

(1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-N-(1,1-dideuteriopropyl)-2,3-dihydro-1H-inden-1-amine;(1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-N-(2,2-dideuteriopropyl)-2,3-dihydro-1H-inden-1-amine;(1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-N-(1,1,2,2-tetradeuteriopropyl)-2,3-dihydro-1H-inden-1-amine has a molecular weight of 1218.56 g/mol, XLogP of 17.19, 21 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-N-(1,1-dideuteriopropyl)-2,3-dihydro-1H-inden-1-amine;(1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-N-(2,2-dideuteriopropyl)-2,3-dihydro-1H-inden-1-amine;(1S)-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-N-(1,1,2,2-tetradeuteriopropyl)-2,3-dihydro-1H-inden-1-amine is sourced from PubChem (CID 161492850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).