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

C26H36N4O5S — CID 42622931

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

N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[4-methyl-5-[[methyl(propyl)amino]methyl]thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide (PubChem CID 42622931) has the molecular formula C26H36N4O5S and a molecular weight of 516.66 g/mol. Its IUPAC name is N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[4-methyl-5-[[methyl(propyl)amino]methyl]thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide.

Molecular Properties

• Compound Name: N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[4-methyl-5-[[methyl(propyl)amino]methyl]thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
• PubChem CID: 42622931
• Molecular Formula: C26H36N4O5S
• Molecular Weight: 516.66 g/mol
• Exact Mass: 516.24
• IUPAC Name: N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[4-methyl-5-[[methyl(propyl)amino]methyl]thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
• SMILES: CCCN(C)Cc1sc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)cc1C
• InChI: InChI=1S/C26H36N4O5S/c1-6-8-30(5)13-22-16(3)10-21(36-22)26-28-25(29-35-26)19-9-17(4)24(18(7-2)11-19)34-15-20(32)12-27-23(33)14-31/h9-11,20,31-32H,6-8,12-15H2,1-5H3,(H,27,33)/t20-/m0/s1
• InChIKey: QCHMRKCTBQPCTD-FQEVSTJZSA-N
• XLogP: 3.33
• TPSA: 120.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.66
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[4-methyl-5-[[methyl(propyl)amino]methyl]thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide (CID 42622931) is N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[4-methyl-5-[[methyl(propyl)amino]methyl]thiophen-2-yl]-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-[4-methyl-5-[[methyl(propyl)amino]methyl]thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide?

The canonical SMILES for N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[4-methyl-5-[[methyl(propyl)amino]methyl]thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide is CCCN(C)Cc1sc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)cc1C.

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

The InChIKey is QCHMRKCTBQPCTD-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H36N4O5S/c1-6-8-30(5)13-22-16(3)10-21(36-22)26-28-25(29-35-26)19-9-17(4)24(18(7-2)11-19)34-15-20(32)12-27-23(33)14-31/h9-11,20,31-32H,6-8,12-15H2,1-5H3,(H,27,33)/t20-/m0/s1.

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

N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[4-methyl-5-[[methyl(propyl)amino]methyl]thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide has a molecular weight of 516.66 g/mol, XLogP of 3.33, 13 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-6-methyl-4-[5-[4-methyl-5-[[methyl(propyl)amino]methyl]thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide is sourced from PubChem (CID 42622931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).