3-[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-1,3-oxazolidin-2-one

C24H22N4O4 — CID 162486816

About 3-[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-1,3-oxazolidin-2-one

3-[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-1,3-oxazolidin-2-one (PubChem CID 162486816) has the molecular formula C24H22N4O4 and a molecular weight of 430.46 g/mol. Its IUPAC name is 3-[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 3-[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-1,3-oxazolidin-2-one
• PubChem CID: 162486816
• Molecular Formula: C24H22N4O4
• Molecular Weight: 430.46 g/mol
• Exact Mass: 430.16
• IUPAC Name: 3-[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-1,3-oxazolidin-2-one
• SMILES: [C-]#[N+]c1cc(-c2nc(-c3cccc4c3CC[C@@H]4N3CCOC3=O)no2)ccc1OC(C)C
• InChI: InChI=1S/C24H22N4O4/c1-14(2)31-21-10-7-15(13-19(21)25-3)23-26-22(27-32-23)18-6-4-5-17-16(18)8-9-20(17)28-11-12-30-24(28)29/h4-7,10,13-14,20H,8-9,11-12H2,1-2H3/t20-/m0/s1
• InChIKey: SYQWYQQMUOJPMD-FQEVSTJZSA-N
• XLogP: 5.18
• TPSA: 82.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.46
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-1,3-oxazolidin-2-one?

The IUPAC name of 3-[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-1,3-oxazolidin-2-one (CID 162486816) is 3-[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-1,3-oxazolidin-2-one.

What is the SMILES notation for 3-[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-1,3-oxazolidin-2-one?

The canonical SMILES for 3-[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-1,3-oxazolidin-2-one is [C-]#[N+]c1cc(-c2nc(-c3cccc4c3CC[C@@H]4N3CCOC3=O)no2)ccc1OC(C)C.

What is the InChIKey of 3-[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-1,3-oxazolidin-2-one?

The InChIKey is SYQWYQQMUOJPMD-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H22N4O4/c1-14(2)31-21-10-7-15(13-19(21)25-3)23-26-22(27-32-23)18-6-4-5-17-16(18)8-9-20(17)28-11-12-30-24(28)29/h4-7,10,13-14,20H,8-9,11-12H2,1-2H3/t20-/m0/s1.

What are the key properties of 3-[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-1,3-oxazolidin-2-one?

3-[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-1,3-oxazolidin-2-one has a molecular weight of 430.46 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 162486816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).