3-[[4-(cyclohexylmethyl)-5-[4-(2,2-dimethylpropylsulfonyl)-3-(trifluoromethyl)phenyl]-1,3-thiazole-2-carbonyl]amino]-2,2-dimethylpropanoic acid

C28H37F3N2O5S2 — CID 118185640

IUPAC3-[[4-(cyclohexylmethyl)-5-[4-(2,2-dimethylpropylsulfonyl)-3-(trifluoromethyl)phenyl]-1,3-thiazole-2-carbonyl]amino]-2,2-dimethylpropanoic acid
SMILESCC(C)(C)CS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)C(=O)O)nc2CC2CCCCC2)cc1C(F)(F)F
InChIInChI=1S/C28H37F3N2O5S2/c1-26(2,3)16-40(37,38)21-12-11-18(14-19(21)28(29,30)31)22-20(13-17-9-7-6-8-10-17)33-24(39-22)23(34)32-15-27(4,5)25(35)36/h11-12,14,17H,6-10,13,15-16H2,1-5H3,(H,32,34)(H,35,36)
InChIKeyNTUHDOQEKZPGFU-UHFFFAOYSA-N
MW602.74 g/mol
LogP6.61
Rot. Bonds9

About 3-[[4-(cyclohexylmethyl)-5-[4-(2,2-dimethylpropylsulfonyl)-3-(trifluoromethyl)phenyl]-1,3-thiazole-2-carbonyl]amino]-2,2-dimethylpropanoic acid

3-[[4-(cyclohexylmethyl)-5-[4-(2,2-dimethylpropylsulfonyl)-3-(trifluoromethyl)phenyl]-1,3-thiazole-2-carbonyl]amino]-2,2-dimethylpropanoic acid (PubChem CID 118185640) has the molecular formula C28H37F3N2O5S2 and a molecular weight of 602.74 g/mol. Its IUPAC name is 3-[[4-(cyclohexylmethyl)-5-[4-(2,2-dimethylpropylsulfonyl)-3-(trifluoromethyl)phenyl]-1,3-thiazole-2-carbonyl]amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[4-(cyclohexylmethyl)-5-[4-(2,2-dimethylpropylsulfonyl)-3-(trifluoromethyl)phenyl]-1,3-thiazole-2-carbonyl]amino]-2,2-dimethylpropanoic acid
PubChem CID118185640
Molecular FormulaC28H37F3N2O5S2
Molecular Weight602.74 g/mol
Exact Mass602.21
IUPAC Name3-[[4-(cyclohexylmethyl)-5-[4-(2,2-dimethylpropylsulfonyl)-3-(trifluoromethyl)phenyl]-1,3-thiazole-2-carbonyl]amino]-2,2-dimethylpropanoic acid
SMILESCC(C)(C)CS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)C(=O)O)nc2CC2CCCCC2)cc1C(F)(F)F
InChIInChI=1S/C28H37F3N2O5S2/c1-26(2,3)16-40(37,38)21-12-11-18(14-19(21)28(29,30)31)22-20(13-17-9-7-6-8-10-17)33-24(39-22)23(34)32-15-27(4,5)25(35)36/h11-12,14,17H,6-10,13,15-16H2,1-5H3,(H,32,34)(H,35,36)
InChIKeyNTUHDOQEKZPGFU-UHFFFAOYSA-N
XLogP6.61
TPSA113.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.74
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[5-[3-tert-butyl-4-(2,2-dimethylpropylsulfonyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid
CID 118185638
N-(4-amino-3,3-dimethyl-4-oxobutyl)-5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide
CID 118160611
4-(cyclohexylmethyl)-5-[4-(2,2-dimethylpropylsulfonyl)naphthalen-1-yl]-N-(2-isocyano-2-methylpropyl)-1,3-thiazole-2-carboxamide
CID 161022539
4-(cyclobutylmethyl)-5-[4-(2,2-dimethylpropylsulfonyl)naphthalen-1-yl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide
CID 118185651
N-tert-butyl-4-[4-(cyclohexylmethyl)-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 118186018
5-[3-tert-butyl-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
CID 123974818
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
5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-N-(4-cyanooxan-4-yl)-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide
CID 118186030
5-[4-(tert-butylsulfamoyl)-3-(2-hydroxypropan-2-yl)phenyl]-4-(cyclohexylmethyl)-N-(1,1-dioxothietan-3-yl)-1,3-thiazole-2-carboxamide
CID 118185771
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
5-[4-(tert-butylsulfamoyl)-3-chloro-2-methylphenyl]-4-(cyclohexylmethyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide
CID 118185798
2-[5-[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]propan-2-yl acetate
CID 121302025

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(cyclohexylmethyl)-5-[4-(2,2-dimethylpropylsulfonyl)-3-(trifluoromethyl)phenyl]-1,3-thiazole-2-carbonyl]amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[4-(cyclohexylmethyl)-5-[4-(2,2-dimethylpropylsulfonyl)-3-(trifluoromethyl)phenyl]-1,3-thiazole-2-carbonyl]amino]-2,2-dimethylpropanoic acid (CID 118185640) is 3-[[4-(cyclohexylmethyl)-5-[4-(2,2-dimethylpropylsulfonyl)-3-(trifluoromethyl)phenyl]-1,3-thiazole-2-carbonyl]amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[4-(cyclohexylmethyl)-5-[4-(2,2-dimethylpropylsulfonyl)-3-(trifluoromethyl)phenyl]-1,3-thiazole-2-carbonyl]amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[4-(cyclohexylmethyl)-5-[4-(2,2-dimethylpropylsulfonyl)-3-(trifluoromethyl)phenyl]-1,3-thiazole-2-carbonyl]amino]-2,2-dimethylpropanoic acid is CC(C)(C)CS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)C(=O)O)nc2CC2CCCCC2)cc1C(F)(F)F.
What is the InChIKey of 3-[[4-(cyclohexylmethyl)-5-[4-(2,2-dimethylpropylsulfonyl)-3-(trifluoromethyl)phenyl]-1,3-thiazole-2-carbonyl]amino]-2,2-dimethylpropanoic acid?
The InChIKey is NTUHDOQEKZPGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F3N2O5S2/c1-26(2,3)16-40(37,38)21-12-11-18(14-19(21)28(29,30)31)22-20(13-17-9-7-6-8-10-17)33-24(39-22)23(34)32-15-27(4,5)25(35)36/h11-12,14,17H,6-10,13,15-16H2,1-5H3,(H,32,34)(H,35,36).
What are the key properties of 3-[[4-(cyclohexylmethyl)-5-[4-(2,2-dimethylpropylsulfonyl)-3-(trifluoromethyl)phenyl]-1,3-thiazole-2-carbonyl]amino]-2,2-dimethylpropanoic acid?
3-[[4-(cyclohexylmethyl)-5-[4-(2,2-dimethylpropylsulfonyl)-3-(trifluoromethyl)phenyl]-1,3-thiazole-2-carbonyl]amino]-2,2-dimethylpropanoic acid has a molecular weight of 602.74 g/mol, XLogP of 6.61, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(cyclohexylmethyl)-5-[4-(2,2-dimethylpropylsulfonyl)-3-(trifluoromethyl)phenyl]-1,3-thiazole-2-carbonyl]amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 118185640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).