3-[3-[5-[3-chloro-2-(difluoromethyl)-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)phenyl]-4-(cyclobutylmethyl)-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid

C25H26ClF5N4O5S2 — CID 121302285

IUPAC3-[3-[5-[3-chloro-2-(difluoromethyl)-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)phenyl]-4-(cyclobutylmethyl)-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid
SMILESCC(NS(=O)(=O)c1ccc(-c2sc(-c3noc(CC(C)(C)C(=O)O)n3)nc2CC2CCC2)c(C(F)F)c1Cl)C(F)(F)F
InChIInChI=1S/C25H26ClF5N4O5S2/c1-11(25(29,30)31)35-42(38,39)15-8-7-13(17(18(15)26)20(27)28)19-14(9-12-5-4-6-12)32-22(41-19)21-33-16(40-34-21)10-24(2,3)23(36)37/h7-8,11-12,20,35H,4-6,9-10H2,1-3H3,(H,36,37)
InChIKeyBAXWSFPUQZKHFH-UHFFFAOYSA-N
MW657.08 g/mol
LogP6.68
Rot. Bonds11

About 3-[3-[5-[3-chloro-2-(difluoromethyl)-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)phenyl]-4-(cyclobutylmethyl)-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid

3-[3-[5-[3-chloro-2-(difluoromethyl)-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)phenyl]-4-(cyclobutylmethyl)-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid (PubChem CID 121302285) has the molecular formula C25H26ClF5N4O5S2 and a molecular weight of 657.08 g/mol. Its IUPAC name is 3-[3-[5-[3-chloro-2-(difluoromethyl)-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)phenyl]-4-(cyclobutylmethyl)-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-[5-[3-chloro-2-(difluoromethyl)-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)phenyl]-4-(cyclobutylmethyl)-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid
PubChem CID121302285
Molecular FormulaC25H26ClF5N4O5S2
Molecular Weight657.08 g/mol
Exact Mass656.10
IUPAC Name3-[3-[5-[3-chloro-2-(difluoromethyl)-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)phenyl]-4-(cyclobutylmethyl)-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid
SMILESCC(NS(=O)(=O)c1ccc(-c2sc(-c3noc(CC(C)(C)C(=O)O)n3)nc2CC2CCC2)c(C(F)F)c1Cl)C(F)(F)F
InChIInChI=1S/C25H26ClF5N4O5S2/c1-11(25(29,30)31)35-42(38,39)15-8-7-13(17(18(15)26)20(27)28)19-14(9-12-5-4-6-12)32-22(41-19)21-33-16(40-34-21)10-24(2,3)23(36)37/h7-8,11-12,20,35H,4-6,9-10H2,1-3H3,(H,36,37)
InChIKeyBAXWSFPUQZKHFH-UHFFFAOYSA-N
XLogP6.68
TPSA135.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.08
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[3-[5-[3-chloro-2-(difluoromethyl)-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)phenyl]-4-(cyclobutylmethyl)-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid with MolForge

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Related Compounds

3-[3-[4-(cyclohexylmethyl)-5-[2-(trifluoromethoxy)-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid
CID 121302242
3-[5-[5-[3-chloro-2-(difluoromethyl)-4-[[(2S)-1-fluoropropan-2-yl]sulfamoyl]phenyl]-4-(cyclopentylmethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
CID 121313323
5-[3-chloro-2-(difluoromethyl)-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-4-(cyclobutylmethyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide
CID 118185969
3-[3-[5-[2-(difluoromethyl)-3-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid
CID 175077898
3-[5-[4-(cyclobutylmethyl)-5-[2-(difluoromethyl)-3-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
CID 121302137
3-[3-[5-[2-(difluoromethyl)-3-fluoro-4-(1,1,1-trifluorobutan-2-ylsulfamoyl)phenyl]-4-[[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid
CID 135331742
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
3-[5-[4-(cyclobutylmethyl)-5-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]isoquinolin-8-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
CID 121302210
3-[3-[5-[2,3-dichloro-4-(1,1,1-trifluorobutan-2-ylsulfamoyl)phenyl]-4-[(3,3-difluoropiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid
CID 121302199
4-(cyclobutylmethyl)-5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-N-[(3-hydroxyoxetan-3-yl)methyl]-1,3-thiazole-2-carboxamide
CID 118186068
[1-[3-[4-(cyclohexylmethyl)-5-[8-(propan-2-ylsulfamoyl)isoquinolin-5-yl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-yl] formate
CID 121311816
3-(difluoromethyl)-2-fluoro-4-[4-(4-fluoropiperidine-1-carbonyl)-2-[5-(2-hydroxy-2-methylpropyl)-1,2,4-oxadiazol-3-yl]-1,3-thiazol-5-yl]-N-propan-2-ylbenzenesulfonamide
CID 121308287

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-[3-chloro-2-(difluoromethyl)-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)phenyl]-4-(cyclobutylmethyl)-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-[5-[3-chloro-2-(difluoromethyl)-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)phenyl]-4-(cyclobutylmethyl)-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid (CID 121302285) is 3-[3-[5-[3-chloro-2-(difluoromethyl)-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)phenyl]-4-(cyclobutylmethyl)-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-[5-[3-chloro-2-(difluoromethyl)-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)phenyl]-4-(cyclobutylmethyl)-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-[5-[3-chloro-2-(difluoromethyl)-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)phenyl]-4-(cyclobutylmethyl)-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid is CC(NS(=O)(=O)c1ccc(-c2sc(-c3noc(CC(C)(C)C(=O)O)n3)nc2CC2CCC2)c(C(F)F)c1Cl)C(F)(F)F.
What is the InChIKey of 3-[3-[5-[3-chloro-2-(difluoromethyl)-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)phenyl]-4-(cyclobutylmethyl)-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid?
The InChIKey is BAXWSFPUQZKHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF5N4O5S2/c1-11(25(29,30)31)35-42(38,39)15-8-7-13(17(18(15)26)20(27)28)19-14(9-12-5-4-6-12)32-22(41-19)21-33-16(40-34-21)10-24(2,3)23(36)37/h7-8,11-12,20,35H,4-6,9-10H2,1-3H3,(H,36,37).
What are the key properties of 3-[3-[5-[3-chloro-2-(difluoromethyl)-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)phenyl]-4-(cyclobutylmethyl)-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid?
3-[3-[5-[3-chloro-2-(difluoromethyl)-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)phenyl]-4-(cyclobutylmethyl)-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid has a molecular weight of 657.08 g/mol, XLogP of 6.68, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-[3-chloro-2-(difluoromethyl)-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)phenyl]-4-(cyclobutylmethyl)-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 121302285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).