5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[1-(4-isocyanophenyl)piperidin-4-yl]oxymethyl]-1,2-oxazole

C25H23Cl2N3O2 — CID 171420462

About 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[1-(4-isocyanophenyl)piperidin-4-yl]oxymethyl]-1,2-oxazole

5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[1-(4-isocyanophenyl)piperidin-4-yl]oxymethyl]-1,2-oxazole (PubChem CID 171420462) has the molecular formula C25H23Cl2N3O2 and a molecular weight of 468.38 g/mol. Its IUPAC name is 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[1-(4-isocyanophenyl)piperidin-4-yl]oxymethyl]-1,2-oxazole.

Molecular Properties

• Compound Name: 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[1-(4-isocyanophenyl)piperidin-4-yl]oxymethyl]-1,2-oxazole
• PubChem CID: 171420462
• Molecular Formula: C25H23Cl2N3O2
• Molecular Weight: 468.38 g/mol
• Exact Mass: 467.12
• IUPAC Name: 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[1-(4-isocyanophenyl)piperidin-4-yl]oxymethyl]-1,2-oxazole
• SMILES: [C-]#[N+]c1ccc(N2CCC(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)CC2)cc1
• InChI: InChI=1S/C25H23Cl2N3O2/c1-28-17-7-9-18(10-8-17)30-13-11-19(12-14-30)31-15-20-24(29-32-25(20)16-5-6-16)23-21(26)3-2-4-22(23)27/h2-4,7-10,16,19H,5-6,11-15H2
• InChIKey: ZALMPSWZNITIOG-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 42.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.38
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[1-(4-isocyanophenyl)piperidin-4-yl]oxymethyl]-1,2-oxazole?

The IUPAC name of 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[1-(4-isocyanophenyl)piperidin-4-yl]oxymethyl]-1,2-oxazole (CID 171420462) is 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[1-(4-isocyanophenyl)piperidin-4-yl]oxymethyl]-1,2-oxazole.

What is the SMILES notation for 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[1-(4-isocyanophenyl)piperidin-4-yl]oxymethyl]-1,2-oxazole?

The canonical SMILES for 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[1-(4-isocyanophenyl)piperidin-4-yl]oxymethyl]-1,2-oxazole is [C-]#[N+]c1ccc(N2CCC(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)CC2)cc1.

What is the InChIKey of 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[1-(4-isocyanophenyl)piperidin-4-yl]oxymethyl]-1,2-oxazole?

The InChIKey is ZALMPSWZNITIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N3O2/c1-28-17-7-9-18(10-8-17)30-13-11-19(12-14-30)31-15-20-24(29-32-25(20)16-5-6-16)23-21(26)3-2-4-22(23)27/h2-4,7-10,16,19H,5-6,11-15H2.

What are the key properties of 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[1-(4-isocyanophenyl)piperidin-4-yl]oxymethyl]-1,2-oxazole?

5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[1-(4-isocyanophenyl)piperidin-4-yl]oxymethyl]-1,2-oxazole has a molecular weight of 468.38 g/mol, XLogP of 7.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[1-(4-isocyanophenyl)piperidin-4-yl]oxymethyl]-1,2-oxazole is sourced from PubChem (CID 171420462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).