N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[3-[(2-methylpropylamino)methyl]phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide

C27H36N4O5 — CID 127047778

About N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[3-[(2-methylpropylamino)methyl]phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide

N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[3-[(2-methylpropylamino)methyl]phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide (PubChem CID 127047778) has the molecular formula C27H36N4O5 and a molecular weight of 496.61 g/mol. Its IUPAC name is N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[3-[(2-methylpropylamino)methyl]phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide.

Molecular Properties

• Compound Name: N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[3-[(2-methylpropylamino)methyl]phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
• PubChem CID: 127047778
• Molecular Formula: C27H36N4O5
• Molecular Weight: 496.61 g/mol
• Exact Mass: 496.27
• IUPAC Name: N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[3-[(2-methylpropylamino)methyl]phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
• SMILES: CCc1cc(-c2noc(-c3cccc(CNCC(C)C)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
• InChI: InChI=1S/C27H36N4O5/c1-5-20-11-22(9-18(4)25(20)35-16-23(33)14-29-24(34)15-32)26-30-27(36-31-26)21-8-6-7-19(10-21)13-28-12-17(2)3/h6-11,17,23,28,32-33H,5,12-16H2,1-4H3,(H,29,34)/t23-/m0/s1
• InChIKey: DUQFGCQLXQSBPX-QHCPKHFHSA-N
• XLogP: 2.87
• TPSA: 129.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.61
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[3-[(2-methylpropylamino)methyl]phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide (CID 127047778) is N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[3-[(2-methylpropylamino)methyl]phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide.

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

The canonical SMILES for N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[3-[(2-methylpropylamino)methyl]phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide is CCc1cc(-c2noc(-c3cccc(CNCC(C)C)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO.

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

The InChIKey is DUQFGCQLXQSBPX-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H36N4O5/c1-5-20-11-22(9-18(4)25(20)35-16-23(33)14-29-24(34)15-32)26-30-27(36-31-26)21-8-6-7-19(10-21)13-28-12-17(2)3/h6-11,17,23,28,32-33H,5,12-16H2,1-4H3,(H,29,34)/t23-/m0/s1.

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

N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[3-[(2-methylpropylamino)methyl]phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide has a molecular weight of 496.61 g/mol, XLogP of 2.87, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[3-[(2-methylpropylamino)methyl]phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide is sourced from PubChem (CID 127047778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).