3-[5-[4-(2-methoxy-2-methylpropyl)-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid

C29H33F3N4O6S2 — CID 121302124

IUPAC3-[5-[4-(2-methoxy-2-methylpropyl)-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
SMILESCC[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc(CC(C)(C)C(=O)O)o3)nc2CC(C)(C)OC)c2ccccc12)C(F)(F)F
InChIInChI=1S/C29H33F3N4O6S2/c1-7-21(29(30,31)32)36-44(39,40)20-13-12-18(16-10-8-9-11-17(16)20)23-19(14-28(4,5)41-6)33-25(43-23)24-35-34-22(42-24)15-27(2,3)26(37)38/h8-13,21,36H,7,14-15H2,1-6H3,(H,37,38)/t21-/m0/s1
InChIKeyDPISDXJDUGMWTN-NRFANRHFSA-N
MW654.73 g/mol
LogP6.25
Rot. Bonds12

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

3-[5-[4-(2-methoxy-2-methylpropyl)-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 121302124) has the molecular formula C29H33F3N4O6S2 and a molecular weight of 654.73 g/mol. Its IUPAC name is 3-[5-[4-(2-methoxy-2-methylpropyl)-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[5-[4-(2-methoxy-2-methylpropyl)-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
PubChem CID121302124
Molecular FormulaC29H33F3N4O6S2
Molecular Weight654.73 g/mol
Exact Mass654.18
IUPAC Name3-[5-[4-(2-methoxy-2-methylpropyl)-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
SMILESCC[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc(CC(C)(C)C(=O)O)o3)nc2CC(C)(C)OC)c2ccccc12)C(F)(F)F
InChIInChI=1S/C29H33F3N4O6S2/c1-7-21(29(30,31)32)36-44(39,40)20-13-12-18(16-10-8-9-11-17(16)20)23-19(14-28(4,5)41-6)33-25(43-23)24-35-34-22(42-24)15-27(2,3)26(37)38/h8-13,21,36H,7,14-15H2,1-6H3,(H,37,38)/t21-/m0/s1
InChIKeyDPISDXJDUGMWTN-NRFANRHFSA-N
XLogP6.25
TPSA144.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.73
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[5-[4-(2-methoxy-2-methylpropyl)-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(2-methoxy-2-methylpropyl)-5-[4-[[(2S)-1,1,1-trifluorobutan-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-(2-methoxy-2-methylpropyl)-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid (CID 121302124) is 3-[5-[4-(2-methoxy-2-methylpropyl)-5-[4-[[(2S)-1,1,1-trifluorobutan-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-(2-methoxy-2-methylpropyl)-5-[4-[[(2S)-1,1,1-trifluorobutan-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-(2-methoxy-2-methylpropyl)-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid is CC[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc(CC(C)(C)C(=O)O)o3)nc2CC(C)(C)OC)c2ccccc12)C(F)(F)F.
What is the InChIKey of 3-[5-[4-(2-methoxy-2-methylpropyl)-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is DPISDXJDUGMWTN-NRFANRHFSA-N. The full InChI is InChI=1S/C29H33F3N4O6S2/c1-7-21(29(30,31)32)36-44(39,40)20-13-12-18(16-10-8-9-11-17(16)20)23-19(14-28(4,5)41-6)33-25(43-23)24-35-34-22(42-24)15-27(2,3)26(37)38/h8-13,21,36H,7,14-15H2,1-6H3,(H,37,38)/t21-/m0/s1.
What are the key properties of 3-[5-[4-(2-methoxy-2-methylpropyl)-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid?
3-[5-[4-(2-methoxy-2-methylpropyl)-5-[4-[[(2S)-1,1,1-trifluorobutan-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 654.73 g/mol, XLogP of 6.25, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(2-methoxy-2-methylpropyl)-5-[4-[[(2S)-1,1,1-trifluorobutan-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 121302124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).