[1-[5-[4-(cyclobutylmethyl)-5-[2-methyl-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-2-yl] formate

C26H31F3N4O5S2 — CID 121311795

About [1-[5-[4-(cyclobutylmethyl)-5-[2-methyl-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-2-yl] formate

[1-[5-[4-(cyclobutylmethyl)-5-[2-methyl-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-2-yl] formate (PubChem CID 121311795) has the molecular formula C26H31F3N4O5S2 and a molecular weight of 600.69 g/mol. Its IUPAC name is [1-[5-[4-(cyclobutylmethyl)-5-[2-methyl-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-2-yl] formate.

Molecular Properties

• Compound Name: [1-[5-[4-(cyclobutylmethyl)-5-[2-methyl-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-2-yl] formate
• PubChem CID: 121311795
• Molecular Formula: C26H31F3N4O5S2
• Molecular Weight: 600.69 g/mol
• Exact Mass: 600.17
• IUPAC Name: [1-[5-[4-(cyclobutylmethyl)-5-[2-methyl-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-2-yl] formate
• SMILES: CC[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc(CC(C)(C)OC=O)o3)nc2CC2CCC2)c(C)c1)C(F)(F)F
• InChI: InChI=1S/C26H31F3N4O5S2/c1-5-20(26(27,28)29)33-40(35,36)17-9-10-18(15(2)11-17)22-19(12-16-7-6-8-16)30-24(39-22)23-32-31-21(38-23)13-25(3,4)37-14-34/h9-11,14,16,20,33H,5-8,12-13H2,1-4H3/t20-/m0/s1
• InChIKey: CRAXVXXCCSEAJR-FQEVSTJZSA-N
• XLogP: 5.62
• TPSA: 124.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.69
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[5-[4-(cyclobutylmethyl)-5-[2-methyl-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-2-yl] formate?

The IUPAC name of [1-[5-[4-(cyclobutylmethyl)-5-[2-methyl-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-2-yl] formate (CID 121311795) is [1-[5-[4-(cyclobutylmethyl)-5-[2-methyl-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-2-yl] formate.

What is the SMILES notation for [1-[5-[4-(cyclobutylmethyl)-5-[2-methyl-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-2-yl] formate?

The canonical SMILES for [1-[5-[4-(cyclobutylmethyl)-5-[2-methyl-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-2-yl] formate is CC[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc(CC(C)(C)OC=O)o3)nc2CC2CCC2)c(C)c1)C(F)(F)F.

What is the InChIKey of [1-[5-[4-(cyclobutylmethyl)-5-[2-methyl-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-2-yl] formate?

The InChIKey is CRAXVXXCCSEAJR-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H31F3N4O5S2/c1-5-20(26(27,28)29)33-40(35,36)17-9-10-18(15(2)11-17)22-19(12-16-7-6-8-16)30-24(39-22)23-32-31-21(38-23)13-25(3,4)37-14-34/h9-11,14,16,20,33H,5-8,12-13H2,1-4H3/t20-/m0/s1.

What are the key properties of [1-[5-[4-(cyclobutylmethyl)-5-[2-methyl-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-2-yl] formate?

[1-[5-[4-(cyclobutylmethyl)-5-[2-methyl-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-2-yl] formate has a molecular weight of 600.69 g/mol, XLogP of 5.62, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[5-[4-(cyclobutylmethyl)-5-[2-methyl-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-2-yl] formate is sourced from PubChem (CID 121311795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).