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

C25H34N4O5S — CID 66829275

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

N-[(2S)-3-[4-[5-[5-[(dimethylamino)methyl]-4-ethylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide (PubChem CID 66829275) has the molecular formula C25H34N4O5S and a molecular weight of 502.64 g/mol. Its IUPAC name is N-[(2S)-3-[4-[5-[5-[(dimethylamino)methyl]-4-ethylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide.

Molecular Properties

• Compound Name: N-[(2S)-3-[4-[5-[5-[(dimethylamino)methyl]-4-ethylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
• PubChem CID: 66829275
• Molecular Formula: C25H34N4O5S
• Molecular Weight: 502.64 g/mol
• Exact Mass: 502.22
• IUPAC Name: N-[(2S)-3-[4-[5-[5-[(dimethylamino)methyl]-4-ethylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
• SMILES: CCc1cc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)sc1CN(C)C
• InChI: InChI=1S/C25H34N4O5S/c1-6-16-10-20(35-21(16)12-29(4)5)25-27-24(28-34-25)18-8-15(3)23(17(7-2)9-18)33-14-19(31)11-26-22(32)13-30/h8-10,19,30-31H,6-7,11-14H2,1-5H3,(H,26,32)/t19-/m0/s1
• InChIKey: HBMJTHXZFIHVOX-IBGZPJMESA-N
• XLogP: 2.81
• TPSA: 120.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.64
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-3-[4-[5-[5-[(dimethylamino)methyl]-4-ethylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide (CID 66829275) is N-[(2S)-3-[4-[5-[5-[(dimethylamino)methyl]-4-ethylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide.

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

The canonical SMILES for N-[(2S)-3-[4-[5-[5-[(dimethylamino)methyl]-4-ethylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide is CCc1cc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)sc1CN(C)C.

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

The InChIKey is HBMJTHXZFIHVOX-IBGZPJMESA-N. The full InChI is InChI=1S/C25H34N4O5S/c1-6-16-10-20(35-21(16)12-29(4)5)25-27-24(28-34-25)18-8-15(3)23(17(7-2)9-18)33-14-19(31)11-26-22(32)13-30/h8-10,19,30-31H,6-7,11-14H2,1-5H3,(H,26,32)/t19-/m0/s1.

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

N-[(2S)-3-[4-[5-[5-[(dimethylamino)methyl]-4-ethylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide has a molecular weight of 502.64 g/mol, XLogP of 2.81, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-[4-[5-[5-[(dimethylamino)methyl]-4-ethylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide is sourced from PubChem (CID 66829275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).