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

C27H30F6N4O6S2 — CID 121302242

IUPAC3-[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
SMILESC[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3noc(CC(C)(C)C(=O)O)n3)nc2CC2CCCCC2)c(OC(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C27H30F6N4O6S2/c1-14(26(28,29)30)37-45(40,41)16-9-10-17(19(12-16)42-27(31,32)33)21-18(11-15-7-5-4-6-8-15)34-23(44-21)22-35-20(43-36-22)13-25(2,3)24(38)39/h9-10,12,14-15,37H,4-8,11,13H2,1-3H3,(H,38,39)/t14-/m0/s1
InChIKeyRRPDFTQAKJTOKP-AWEZNQCLSA-N
MW684.68 g/mol
LogP6.76
Rot. Bonds11

About 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

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 (PubChem CID 121302242) has the molecular formula C27H30F6N4O6S2 and a molecular weight of 684.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID121302242
Molecular FormulaC27H30F6N4O6S2
Molecular Weight684.68 g/mol
Exact Mass684.15
IUPAC Name3-[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
SMILESC[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3noc(CC(C)(C)C(=O)O)n3)nc2CC2CCCCC2)c(OC(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C27H30F6N4O6S2/c1-14(26(28,29)30)37-45(40,41)16-9-10-17(19(12-16)42-27(31,32)33)21-18(11-15-7-5-4-6-8-15)34-23(44-21)22-35-20(43-36-22)13-25(2,3)24(38)39/h9-10,12,14-15,37H,4-8,11,13H2,1-3H3,(H,38,39)/t14-/m0/s1
InChIKeyRRPDFTQAKJTOKP-AWEZNQCLSA-N
XLogP6.76
TPSA144.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.68
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
[1-[3-[4-(cyclohexylmethyl)-5-[8-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]isoquinolin-5-yl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-yl] formate
CID 121311911
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
[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-[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-(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-[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-(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-[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
3-[5-[4-(cyclobutylmethyl)-5-[2-(trifluoromethyl)-4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]sulfanylphenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
CID 163463002
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
5-[2-chloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-4-(cyclobutylmethyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide
CID 72549408

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3noc(CC(C)(C)C(=O)O)n3)nc2CC2CCCCC2)c(OC(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is RRPDFTQAKJTOKP-AWEZNQCLSA-N. The full InChI is InChI=1S/C27H30F6N4O6S2/c1-14(26(28,29)30)37-45(40,41)16-9-10-17(19(12-16)42-27(31,32)33)21-18(11-15-7-5-4-6-8-15)34-23(44-21)22-35-20(43-36-22)13-25(2,3)24(38)39/h9-10,12,14-15,37H,4-8,11,13H2,1-3H3,(H,38,39)/t14-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 684.68 g/mol, XLogP of 6.76, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121302242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).