2-[5-[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]propan-2-yl acetate

C28H35F3N4O5S2 — CID 121302025

About 2-[5-[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]propan-2-yl acetate

2-[5-[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]propan-2-yl acetate (PubChem CID 121302025) has the molecular formula C28H35F3N4O5S2 and a molecular weight of 628.74 g/mol. Its IUPAC name is 2-[5-[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]propan-2-yl acetate.

Molecular Properties

• Compound Name: 2-[5-[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]propan-2-yl acetate
• PubChem CID: 121302025
• Molecular Formula: C28H35F3N4O5S2
• Molecular Weight: 628.74 g/mol
• Exact Mass: 628.20
• IUPAC Name: 2-[5-[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]propan-2-yl acetate
• SMILES: CC(=O)OC(C)(C)c1nnc(-c2nc(CC3CCCCC3)c(-c3ccc(S(=O)(=O)NC(C)(C)C)c(C(F)(F)F)c3)s2)o1
• InChI: InChI=1S/C28H35F3N4O5S2/c1-16(36)40-27(5,6)25-34-33-23(39-25)24-32-20(14-17-10-8-7-9-11-17)22(41-24)18-12-13-21(19(15-18)28(29,30)31)42(37,38)35-26(2,3)4/h12-13,15,17,35H,7-11,14H2,1-6H3
• InChIKey: PLNNVIONTSXHMX-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 124.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.74
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]propan-2-yl acetate?

The IUPAC name of 2-[5-[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]propan-2-yl acetate (CID 121302025) is 2-[5-[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]propan-2-yl acetate.

What is the SMILES notation for 2-[5-[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]propan-2-yl acetate?

The canonical SMILES for 2-[5-[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]propan-2-yl acetate is CC(=O)OC(C)(C)c1nnc(-c2nc(CC3CCCCC3)c(-c3ccc(S(=O)(=O)NC(C)(C)C)c(C(F)(F)F)c3)s2)o1.

What is the InChIKey of 2-[5-[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]propan-2-yl acetate?

The InChIKey is PLNNVIONTSXHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N4O5S2/c1-16(36)40-27(5,6)25-34-33-23(39-25)24-32-20(14-17-10-8-7-9-11-17)22(41-24)18-12-13-21(19(15-18)28(29,30)31)42(37,38)35-26(2,3)4/h12-13,15,17,35H,7-11,14H2,1-6H3.

What are the key properties of 2-[5-[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]propan-2-yl acetate?

2-[5-[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]propan-2-yl acetate has a molecular weight of 628.74 g/mol, XLogP of 6.88, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]propan-2-yl acetate is sourced from PubChem (CID 121302025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).