3-[5-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]thiophen-2-yl]-2-ethyl-3H-1,2,4-oxadiazole-5-carboxylic acid

C25H34N4O5S2 — CID 89312543

About 3-[5-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]thiophen-2-yl]-2-ethyl-3H-1,2,4-oxadiazole-5-carboxylic acid

3-[5-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]thiophen-2-yl]-2-ethyl-3H-1,2,4-oxadiazole-5-carboxylic acid (PubChem CID 89312543) has the molecular formula C25H34N4O5S2 and a molecular weight of 534.70 g/mol. Its IUPAC name is 3-[5-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]thiophen-2-yl]-2-ethyl-3H-1,2,4-oxadiazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[5-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]thiophen-2-yl]-2-ethyl-3H-1,2,4-oxadiazole-5-carboxylic acid
• PubChem CID: 89312543
• Molecular Formula: C25H34N4O5S2
• Molecular Weight: 534.70 g/mol
• Exact Mass: 534.20
• IUPAC Name: 3-[5-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]thiophen-2-yl]-2-ethyl-3H-1,2,4-oxadiazole-5-carboxylic acid
• SMILES: CCN1OC(C(=O)O)=NC1c1ccc(S(=O)(=O)Nc2ccccc2CN[C@@H](C)CC2CCCCC2)s1
• InChI: InChI=1S/C25H34N4O5S2/c1-3-29-23(27-24(34-29)25(30)31)21-13-14-22(35-21)36(32,33)28-20-12-8-7-11-19(20)16-26-17(2)15-18-9-5-4-6-10-18/h7-8,11-14,17-18,23,26,28H,3-6,9-10,15-16H2,1-2H3,(H,30,31)/t17-,23?/m0/s1
• InChIKey: GJQGIFHBCZRAOF-NVHKAFQKSA-N
• XLogP: 4.75
• TPSA: 120.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.70
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]thiophen-2-yl]-2-ethyl-3H-1,2,4-oxadiazole-5-carboxylic acid?

The IUPAC name of 3-[5-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]thiophen-2-yl]-2-ethyl-3H-1,2,4-oxadiazole-5-carboxylic acid (CID 89312543) is 3-[5-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]thiophen-2-yl]-2-ethyl-3H-1,2,4-oxadiazole-5-carboxylic acid.

What is the SMILES notation for 3-[5-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]thiophen-2-yl]-2-ethyl-3H-1,2,4-oxadiazole-5-carboxylic acid?

The canonical SMILES for 3-[5-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]thiophen-2-yl]-2-ethyl-3H-1,2,4-oxadiazole-5-carboxylic acid is CCN1OC(C(=O)O)=NC1c1ccc(S(=O)(=O)Nc2ccccc2CN[C@@H](C)CC2CCCCC2)s1.

What is the InChIKey of 3-[5-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]thiophen-2-yl]-2-ethyl-3H-1,2,4-oxadiazole-5-carboxylic acid?

The InChIKey is GJQGIFHBCZRAOF-NVHKAFQKSA-N. The full InChI is InChI=1S/C25H34N4O5S2/c1-3-29-23(27-24(34-29)25(30)31)21-13-14-22(35-21)36(32,33)28-20-12-8-7-11-19(20)16-26-17(2)15-18-9-5-4-6-10-18/h7-8,11-14,17-18,23,26,28H,3-6,9-10,15-16H2,1-2H3,(H,30,31)/t17-,23?/m0/s1.

What are the key properties of 3-[5-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]thiophen-2-yl]-2-ethyl-3H-1,2,4-oxadiazole-5-carboxylic acid?

3-[5-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]thiophen-2-yl]-2-ethyl-3H-1,2,4-oxadiazole-5-carboxylic acid has a molecular weight of 534.70 g/mol, XLogP of 4.75, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]thiophen-2-yl]-2-ethyl-3H-1,2,4-oxadiazole-5-carboxylic acid is sourced from PubChem (CID 89312543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).