3-[[5-[4-(tert-butylsulfamoyl)-3-methyl-2-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid

C28H36F3N3O5S2 — CID 118188692

About 3-[[5-[4-(tert-butylsulfamoyl)-3-methyl-2-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid

3-[[5-[4-(tert-butylsulfamoyl)-3-methyl-2-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 118188692) has the molecular formula C28H36F3N3O5S2 and a molecular weight of 615.74 g/mol. Its IUPAC name is 3-[[5-[4-(tert-butylsulfamoyl)-3-methyl-2-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[5-[4-(tert-butylsulfamoyl)-3-methyl-2-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid
• PubChem CID: 118188692
• Molecular Formula: C28H36F3N3O5S2
• Molecular Weight: 615.74 g/mol
• Exact Mass: 615.20
• IUPAC Name: 3-[[5-[4-(tert-butylsulfamoyl)-3-methyl-2-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid
• SMILES: Cc1c(S(=O)(=O)NC(C)(C)C)ccc(-c2sc(C(=O)NC3CC(C(=O)O)C3)nc2CC2CCCCC2)c1C(F)(F)F
• InChI: InChI=1S/C28H36F3N3O5S2/c1-15-21(41(38,39)34-27(2,3)4)11-10-19(22(15)28(29,30)31)23-20(12-16-8-6-5-7-9-16)33-25(40-23)24(35)32-18-13-17(14-18)26(36)37/h10-11,16-18,34H,5-9,12-14H2,1-4H3,(H,32,35)(H,36,37)
• InChIKey: LQDOFOHSWMEENT-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 125.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.74
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[4-(tert-butylsulfamoyl)-3-methyl-2-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid?

The IUPAC name of 3-[[5-[4-(tert-butylsulfamoyl)-3-methyl-2-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid (CID 118188692) is 3-[[5-[4-(tert-butylsulfamoyl)-3-methyl-2-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-[[5-[4-(tert-butylsulfamoyl)-3-methyl-2-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid?

The canonical SMILES for 3-[[5-[4-(tert-butylsulfamoyl)-3-methyl-2-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid is Cc1c(S(=O)(=O)NC(C)(C)C)ccc(-c2sc(C(=O)NC3CC(C(=O)O)C3)nc2CC2CCCCC2)c1C(F)(F)F.

What is the InChIKey of 3-[[5-[4-(tert-butylsulfamoyl)-3-methyl-2-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid?

The InChIKey is LQDOFOHSWMEENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3N3O5S2/c1-15-21(41(38,39)34-27(2,3)4)11-10-19(22(15)28(29,30)31)23-20(12-16-8-6-5-7-9-16)33-25(40-23)24(35)32-18-13-17(14-18)26(36)37/h10-11,16-18,34H,5-9,12-14H2,1-4H3,(H,32,35)(H,36,37).

What are the key properties of 3-[[5-[4-(tert-butylsulfamoyl)-3-methyl-2-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid?

3-[[5-[4-(tert-butylsulfamoyl)-3-methyl-2-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 615.74 g/mol, XLogP of 5.93, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[4-(tert-butylsulfamoyl)-3-methyl-2-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 118188692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).