N-[(2S)-3-[2-ethyl-4-[5-(5-formyl-4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide

C22H25N3O6S — CID 86646444

About N-[(2S)-3-[2-ethyl-4-[5-(5-formyl-4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide

N-[(2S)-3-[2-ethyl-4-[5-(5-formyl-4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide (PubChem CID 86646444) has the molecular formula C22H25N3O6S and a molecular weight of 459.52 g/mol. Its IUPAC name is N-[(2S)-3-[2-ethyl-4-[5-(5-formyl-4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide.

Molecular Properties

• Compound Name: N-[(2S)-3-[2-ethyl-4-[5-(5-formyl-4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
• PubChem CID: 86646444
• Molecular Formula: C22H25N3O6S
• Molecular Weight: 459.52 g/mol
• Exact Mass: 459.15
• IUPAC Name: N-[(2S)-3-[2-ethyl-4-[5-(5-formyl-4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
• SMILES: CCc1cc(-c2noc(-c3cc(C)c(C=O)s3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
• InChI: InChI=1S/C22H25N3O6S/c1-4-14-7-15(5-13(3)20(14)30-11-16(28)8-23-19(29)10-27)21-24-22(31-25-21)17-6-12(2)18(9-26)32-17/h5-7,9,16,27-28H,4,8,10-11H2,1-3H3,(H,23,29)/t16-/m0/s1
• InChIKey: RNOFIACGURSZOY-INIZCTEOSA-N
• XLogP: 2.31
• TPSA: 134.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.52
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[2-ethyl-4-[5-(5-formyl-4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide?

The IUPAC name of N-[(2S)-3-[2-ethyl-4-[5-(5-formyl-4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide (CID 86646444) is N-[(2S)-3-[2-ethyl-4-[5-(5-formyl-4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide.

What is the SMILES notation for N-[(2S)-3-[2-ethyl-4-[5-(5-formyl-4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide?

The canonical SMILES for N-[(2S)-3-[2-ethyl-4-[5-(5-formyl-4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide is CCc1cc(-c2noc(-c3cc(C)c(C=O)s3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO.

What is the InChIKey of N-[(2S)-3-[2-ethyl-4-[5-(5-formyl-4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide?

The InChIKey is RNOFIACGURSZOY-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25N3O6S/c1-4-14-7-15(5-13(3)20(14)30-11-16(28)8-23-19(29)10-27)21-24-22(31-25-21)17-6-12(2)18(9-26)32-17/h5-7,9,16,27-28H,4,8,10-11H2,1-3H3,(H,23,29)/t16-/m0/s1.

What are the key properties of N-[(2S)-3-[2-ethyl-4-[5-(5-formyl-4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide?

N-[(2S)-3-[2-ethyl-4-[5-(5-formyl-4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide has a molecular weight of 459.52 g/mol, XLogP of 2.31, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-[2-ethyl-4-[5-(5-formyl-4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide is sourced from PubChem (CID 86646444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).