N-[(2S)-3-[4-[5-[3,4-dimethyl-5-[[methyl(2-methylpropyl)amino]methyl]thiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide

C28H40N4O5S — CID 127046179

About N-[(2S)-3-[4-[5-[3,4-dimethyl-5-[[methyl(2-methylpropyl)amino]methyl]thiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide

N-[(2S)-3-[4-[5-[3,4-dimethyl-5-[[methyl(2-methylpropyl)amino]methyl]thiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide (PubChem CID 127046179) has the molecular formula C28H40N4O5S and a molecular weight of 544.72 g/mol. Its IUPAC name is N-[(2S)-3-[4-[5-[3,4-dimethyl-5-[[methyl(2-methylpropyl)amino]methyl]thiophen-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-[3,4-dimethyl-5-[[methyl(2-methylpropyl)amino]methyl]thiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
• PubChem CID: 127046179
• Molecular Formula: C28H40N4O5S
• Molecular Weight: 544.72 g/mol
• Exact Mass: 544.27
• IUPAC Name: N-[(2S)-3-[4-[5-[3,4-dimethyl-5-[[methyl(2-methylpropyl)amino]methyl]thiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
• SMILES: CCc1cc(-c2noc(-c3sc(CN(C)CC(C)C)c(C)c3C)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
• InChI: InChI=1S/C28H40N4O5S/c1-8-20-10-21(9-17(4)25(20)36-15-22(34)11-29-24(35)14-33)27-30-28(37-31-27)26-19(6)18(5)23(38-26)13-32(7)12-16(2)3/h9-10,16,22,33-34H,8,11-15H2,1-7H3,(H,29,35)/t22-/m0/s1
• InChIKey: QQCRLMZNIPHVFY-QFIPXVFZSA-N
• XLogP: 3.89
• TPSA: 120.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.72
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[4-[5-[3,4-dimethyl-5-[[methyl(2-methylpropyl)amino]methyl]thiophen-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-[3,4-dimethyl-5-[[methyl(2-methylpropyl)amino]methyl]thiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide (CID 127046179) is N-[(2S)-3-[4-[5-[3,4-dimethyl-5-[[methyl(2-methylpropyl)amino]methyl]thiophen-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-[3,4-dimethyl-5-[[methyl(2-methylpropyl)amino]methyl]thiophen-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-[3,4-dimethyl-5-[[methyl(2-methylpropyl)amino]methyl]thiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide is CCc1cc(-c2noc(-c3sc(CN(C)CC(C)C)c(C)c3C)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO.

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

The InChIKey is QQCRLMZNIPHVFY-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H40N4O5S/c1-8-20-10-21(9-17(4)25(20)36-15-22(34)11-29-24(35)14-33)27-30-28(37-31-27)26-19(6)18(5)23(38-26)13-32(7)12-16(2)3/h9-10,16,22,33-34H,8,11-15H2,1-7H3,(H,29,35)/t22-/m0/s1.

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

N-[(2S)-3-[4-[5-[3,4-dimethyl-5-[[methyl(2-methylpropyl)amino]methyl]thiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide has a molecular weight of 544.72 g/mol, XLogP of 3.89, 13 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-[3,4-dimethyl-5-[[methyl(2-methylpropyl)amino]methyl]thiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide is sourced from PubChem (CID 127046179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).