5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-[5-(oxiran-2-yl)-1,2,4-oxadiazol-3-yl]-1,2-oxazole-3-carboxamide

C33H32N4O6 — CID 87376641

About 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-[5-(oxiran-2-yl)-1,2,4-oxadiazol-3-yl]-1,2-oxazole-3-carboxamide

5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-[5-(oxiran-2-yl)-1,2,4-oxadiazol-3-yl]-1,2-oxazole-3-carboxamide (PubChem CID 87376641) has the molecular formula C33H32N4O6 and a molecular weight of 580.64 g/mol. Its IUPAC name is 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-[5-(oxiran-2-yl)-1,2,4-oxadiazol-3-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-[5-(oxiran-2-yl)-1,2,4-oxadiazol-3-yl]-1,2-oxazole-3-carboxamide
• PubChem CID: 87376641
• Molecular Formula: C33H32N4O6
• Molecular Weight: 580.64 g/mol
• Exact Mass: 580.23
• IUPAC Name: 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-[5-(oxiran-2-yl)-1,2,4-oxadiazol-3-yl]-1,2-oxazole-3-carboxamide
• SMILES: CCNC(=O)c1noc(-c2cc(C(C)C)c(OCc3ccccc3)cc2OCc2ccccc2)c1-c1noc(C2CO2)n1
• InChI: InChI=1S/C33H32N4O6/c1-4-34-32(38)29-28(31-35-33(43-37-31)27-19-41-27)30(42-36-29)24-15-23(20(2)3)25(39-17-21-11-7-5-8-12-21)16-26(24)40-18-22-13-9-6-10-14-22/h5-16,20,27H,4,17-19H2,1-3H3,(H,34,38)
• InChIKey: PHHZGNSXZCJBQA-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 125.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.64
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-[5-(oxiran-2-yl)-1,2,4-oxadiazol-3-yl]-1,2-oxazole-3-carboxamide?

The IUPAC name of 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-[5-(oxiran-2-yl)-1,2,4-oxadiazol-3-yl]-1,2-oxazole-3-carboxamide (CID 87376641) is 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-[5-(oxiran-2-yl)-1,2,4-oxadiazol-3-yl]-1,2-oxazole-3-carboxamide.

What is the SMILES notation for 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-[5-(oxiran-2-yl)-1,2,4-oxadiazol-3-yl]-1,2-oxazole-3-carboxamide?

The canonical SMILES for 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-[5-(oxiran-2-yl)-1,2,4-oxadiazol-3-yl]-1,2-oxazole-3-carboxamide is CCNC(=O)c1noc(-c2cc(C(C)C)c(OCc3ccccc3)cc2OCc2ccccc2)c1-c1noc(C2CO2)n1.

What is the InChIKey of 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-[5-(oxiran-2-yl)-1,2,4-oxadiazol-3-yl]-1,2-oxazole-3-carboxamide?

The InChIKey is PHHZGNSXZCJBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O6/c1-4-34-32(38)29-28(31-35-33(43-37-31)27-19-41-27)30(42-36-29)24-15-23(20(2)3)25(39-17-21-11-7-5-8-12-21)16-26(24)40-18-22-13-9-6-10-14-22/h5-16,20,27H,4,17-19H2,1-3H3,(H,34,38).

What are the key properties of 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-[5-(oxiran-2-yl)-1,2,4-oxadiazol-3-yl]-1,2-oxazole-3-carboxamide?

5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-[5-(oxiran-2-yl)-1,2,4-oxadiazol-3-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 580.64 g/mol, XLogP of 6.49, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-[5-(oxiran-2-yl)-1,2,4-oxadiazol-3-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 87376641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).