(2S)-2-(4-chlorophenyl)-3,3-dimethyl-N-(5-phenyl-1,3-thiazol-2-yl)butanamide
Basic information
- CAS
1208552-99-1- Standard SMILES
CC(C)(C)[C@H](C(=O)Nc1ncc(-c2ccccc2)s1)c1ccc(Cl)cc1- InChIKey
ZVAPEFXSRDIMFP-SFHVURJKSA-N- Molecular formula
- C21H21ClN2OS
- Average molar mass
- 384.9 g/mol
- Monoisotopic mass
- 384.1063122
Names & identifiers
- Preferred name
- (2S)-2-(4-chlorophenyl)-3,3-dimethyl-N-(5-phenyl-1,3-thiazol-2-yl)butanamide
- IUPAC
- (2S)-2-(4-chlorophenyl)-3,3-dimethyl-N-(5-phenyl-1,3-thiazol-2-yl)butanamide
- English name
- (S)-2-(4-chlorophenyl)-3,3-diMethyl-N-(5-phenylthiazol-2-yl)butanaMide
- Molecular formula
- C21H21ClN2OS
- Molecular weight
- 384.92
Names & synonyms
1208552-99-1(2S)-2-(4-chlorophenyl)-3,3-dimethyl-N-(5-phenyl-1,3-thiazol-2-yl)butanamideDTXSID00673152RefChem:206904DTXCID10623901CFMB(S)-2-(4-chlorophenyl)-3,3-dimethyl-N-(5-phenylthiazol-2-yl)butanamideCPTBCHEMBL607315orb1703613SCHEMBL21962870GTPL12861
Show more names
GPR43 AgonistFFAR2 agonist 58Benzeneacetamide, 4-chloro-α-(1,1-dimethylethyl)-N-(5-phenyl-2-thiazolyl)-, (αS)-
GLXC-04969BDBM50305911AKOS016011273compound 58 [PMID: 20005104]HY-114060CS-0064947T23877(S)-2-(4-Chlorophenyl)-3,3-dimethyl-N-(5-phenylthiazol-2-yl)butamide
Database identifiers
- CAS
1208552-99-1- PubChem CID
- 46226294
- DTXSID
DTXSID00673152- ChEMBL
CHEMBL607315
Properties
Computed structural properties
- XLogP
- 6.1
- Topological polar surface area
- 70.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 467
Physicochemical properties
- Density
- 1.241 · 1.241±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- 50 mg/mL · DMSO: 50mg/mL
- pka
- 8.81 · 8.81±0.50(Predicted)
- form
- solid
- color
- white
- UNSPSC Code
- 51111800 · 51111800
- NACRES
- 77 · NA.77
- WGK Germany
- 3 · WGK 3
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
UsesCFMB is a full agonist of FFAR2- and FFAR3-specific with EC50 value of 0.8 μM target hFFAR2 and 0.2 μM target rFFAR2[1].
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Compound notes
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