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

C36H33N3O5S — CID 67375076

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

5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-(3-thiophen-3-yl-1,2-oxazol-5-yl)-1,2-oxazole-3-carboxamide (PubChem CID 67375076) has the molecular formula C36H33N3O5S and a molecular weight of 619.74 g/mol. Its IUPAC name is 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-(3-thiophen-3-yl-1,2-oxazol-5-yl)-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-(3-thiophen-3-yl-1,2-oxazol-5-yl)-1,2-oxazole-3-carboxamide
• PubChem CID: 67375076
• Molecular Formula: C36H33N3O5S
• Molecular Weight: 619.74 g/mol
• Exact Mass: 619.21
• IUPAC Name: 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-(3-thiophen-3-yl-1,2-oxazol-5-yl)-1,2-oxazole-3-carboxamide
• SMILES: CCNC(=O)c1noc(-c2cc(C(C)C)c(OCc3ccccc3)cc2OCc2ccccc2)c1-c1cc(-c2ccsc2)no1
• InChI: InChI=1S/C36H33N3O5S/c1-4-37-36(40)34-33(32-18-29(38-43-32)26-15-16-45-22-26)35(44-39-34)28-17-27(23(2)3)30(41-20-24-11-7-5-8-12-24)19-31(28)42-21-25-13-9-6-10-14-25/h5-19,22-23H,4,20-21H2,1-3H3,(H,37,40)
• InChIKey: SRWVTQGKXWLFCQ-UHFFFAOYSA-N
• XLogP: 8.76
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.74
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-(3-thiophen-3-yl-1,2-oxazol-5-yl)-1,2-oxazole-3-carboxamide (CID 67375076) is 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-(3-thiophen-3-yl-1,2-oxazol-5-yl)-1,2-oxazole-3-carboxamide.

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

The canonical SMILES for 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-(3-thiophen-3-yl-1,2-oxazol-5-yl)-1,2-oxazole-3-carboxamide is CCNC(=O)c1noc(-c2cc(C(C)C)c(OCc3ccccc3)cc2OCc2ccccc2)c1-c1cc(-c2ccsc2)no1.

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

The InChIKey is SRWVTQGKXWLFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N3O5S/c1-4-37-36(40)34-33(32-18-29(38-43-32)26-15-16-45-22-26)35(44-39-34)28-17-27(23(2)3)30(41-20-24-11-7-5-8-12-24)19-31(28)42-21-25-13-9-6-10-14-25/h5-19,22-23H,4,20-21H2,1-3H3,(H,37,40).

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

5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-(3-thiophen-3-yl-1,2-oxazol-5-yl)-1,2-oxazole-3-carboxamide has a molecular weight of 619.74 g/mol, XLogP of 8.76, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-(3-thiophen-3-yl-1,2-oxazol-5-yl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 67375076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).