5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1-benzofuran-2-carbaldehyde;thiohydroxylamine

C27H27Cl2N3O4S — CID 145391560

About 5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1-benzofuran-2-carbaldehyde;thiohydroxylamine

5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1-benzofuran-2-carbaldehyde;thiohydroxylamine (PubChem CID 145391560) has the molecular formula C27H27Cl2N3O4S and a molecular weight of 560.50 g/mol. Its IUPAC name is 5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1-benzofuran-2-carbaldehyde;thiohydroxylamine.

Molecular Properties

• Compound Name: 5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1-benzofuran-2-carbaldehyde;thiohydroxylamine
• PubChem CID: 145391560
• Molecular Formula: C27H27Cl2N3O4S
• Molecular Weight: 560.50 g/mol
• Exact Mass: 559.11
• IUPAC Name: 5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1-benzofuran-2-carbaldehyde;thiohydroxylamine
• SMILES: NS.O=Cc1cc2cc(N3CCC(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)ccc2o1
• InChI: InChI=1S/C27H24Cl2N2O4.H3NS/c28-22-2-1-3-23(29)25(22)26-21(27(35-30-26)16-4-5-16)15-33-19-8-10-31(11-9-19)18-6-7-24-17(12-18)13-20(14-32)34-24;1-2/h1-3,6-7,12-14,16,19H,4-5,8-11,15H2;2H,1H2
• InChIKey: UMYIVCZVNSWLIK-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 94.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.50
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1-benzofuran-2-carbaldehyde;thiohydroxylamine?

The IUPAC name of 5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1-benzofuran-2-carbaldehyde;thiohydroxylamine (CID 145391560) is 5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1-benzofuran-2-carbaldehyde;thiohydroxylamine.

What is the SMILES notation for 5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1-benzofuran-2-carbaldehyde;thiohydroxylamine?

The canonical SMILES for 5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1-benzofuran-2-carbaldehyde;thiohydroxylamine is NS.O=Cc1cc2cc(N3CCC(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)ccc2o1.

What is the InChIKey of 5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1-benzofuran-2-carbaldehyde;thiohydroxylamine?

The InChIKey is UMYIVCZVNSWLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N2O4.H3NS/c28-22-2-1-3-23(29)25(22)26-21(27(35-30-26)16-4-5-16)15-33-19-8-10-31(11-9-19)18-6-7-24-17(12-18)13-20(14-32)34-24;1-2/h1-3,6-7,12-14,16,19H,4-5,8-11,15H2;2H,1H2.

What are the key properties of 5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1-benzofuran-2-carbaldehyde;thiohydroxylamine?

5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1-benzofuran-2-carbaldehyde;thiohydroxylamine has a molecular weight of 560.50 g/mol, XLogP of 7.06, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1-benzofuran-2-carbaldehyde;thiohydroxylamine is sourced from PubChem (CID 145391560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).