3-[5-[4-(cyclohexylmethyl)-5-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid

C30H33F3N4O5S2 — CID 121302077

About 3-[5-[4-(cyclohexylmethyl)-5-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid

3-[5-[4-(cyclohexylmethyl)-5-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 121302077) has the molecular formula C30H33F3N4O5S2 and a molecular weight of 650.75 g/mol. Its IUPAC name is 3-[5-[4-(cyclohexylmethyl)-5-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[5-[4-(cyclohexylmethyl)-5-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 121302077
• Molecular Formula: C30H33F3N4O5S2
• Molecular Weight: 650.75 g/mol
• Exact Mass: 650.18
• IUPAC Name: 3-[5-[4-(cyclohexylmethyl)-5-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
• SMILES: C[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc(CC(C)(C)C(=O)O)o3)nc2CC2CCCCC2)c2ccccc12)C(F)(F)F
• InChI: InChI=1S/C30H33F3N4O5S2/c1-17(30(31,32)33)37-44(40,41)23-14-13-21(19-11-7-8-12-20(19)23)25-22(15-18-9-5-4-6-10-18)34-27(43-25)26-36-35-24(42-26)16-29(2,3)28(38)39/h7-8,11-14,17-18,37H,4-6,9-10,15-16H2,1-3H3,(H,38,39)/t17-/m0/s1
• InChIKey: STRUTJYZVVCYPT-KRWDZBQOSA-N
• XLogP: 7.02
• TPSA: 135.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.75
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(cyclohexylmethyl)-5-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[5-[4-(cyclohexylmethyl)-5-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid (CID 121302077) is 3-[5-[4-(cyclohexylmethyl)-5-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[5-[4-(cyclohexylmethyl)-5-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[5-[4-(cyclohexylmethyl)-5-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid is C[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc(CC(C)(C)C(=O)O)o3)nc2CC2CCCCC2)c2ccccc12)C(F)(F)F.

What is the InChIKey of 3-[5-[4-(cyclohexylmethyl)-5-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid?

The InChIKey is STRUTJYZVVCYPT-KRWDZBQOSA-N. The full InChI is InChI=1S/C30H33F3N4O5S2/c1-17(30(31,32)33)37-44(40,41)23-14-13-21(19-11-7-8-12-20(19)23)25-22(15-18-9-5-4-6-10-18)34-27(43-25)26-36-35-24(42-26)16-29(2,3)28(38)39/h7-8,11-14,17-18,37H,4-6,9-10,15-16H2,1-3H3,(H,38,39)/t17-/m0/s1.

What are the key properties of 3-[5-[4-(cyclohexylmethyl)-5-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid?

3-[5-[4-(cyclohexylmethyl)-5-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 650.75 g/mol, XLogP of 7.02, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-(cyclohexylmethyl)-5-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 121302077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).