3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-(2-benzylphenyl)prop-2-enamide

C28H22F3N3O2S — CID 3684425

IUPAC3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-(2-benzylphenyl)prop-2-enamide
SMILESCC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(C=CC(=O)Nc2ccccc2Cc2ccccc2)cs1
InChIInChI=1S/C28H22F3N3O2S/c1-19(35)34(24-12-7-11-22(17-24)28(29,30)31)27-32-23(18-37-27)14-15-26(36)33-25-13-6-5-10-21(25)16-20-8-3-2-4-9-20/h2-15,17-18H,16H2,1H3,(H,33,36)
InChIKeyBCXIAMCOGZTTGC-UHFFFAOYSA-N
MW521.56 g/mol
LogP7.09
Rot. Bonds7

About 3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-(2-benzylphenyl)prop-2-enamide

3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-(2-benzylphenyl)prop-2-enamide (PubChem CID 3684425) has the molecular formula C28H22F3N3O2S and a molecular weight of 521.56 g/mol. Its IUPAC name is 3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-(2-benzylphenyl)prop-2-enamide.

Molecular Properties

Compound Name3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-(2-benzylphenyl)prop-2-enamide
PubChem CID3684425
Molecular FormulaC28H22F3N3O2S
Molecular Weight521.56 g/mol
Exact Mass521.14
IUPAC Name3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-(2-benzylphenyl)prop-2-enamide
SMILESCC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(C=CC(=O)Nc2ccccc2Cc2ccccc2)cs1
InChIInChI=1S/C28H22F3N3O2S/c1-19(35)34(24-12-7-11-22(17-24)28(29,30)31)27-32-23(18-37-27)14-15-26(36)33-25-13-6-5-10-21(25)16-20-8-3-2-4-9-20/h2-15,17-18H,16H2,1H3,(H,33,36)
InChIKeyBCXIAMCOGZTTGC-UHFFFAOYSA-N
XLogP7.09
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.56
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-(2-benzylphenyl)prop-2-enamide 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

N-[4-[(E)-3-(2,2-dimethylhydrazinyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 9180134
(E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-pentan-3-ylprop-2-enamide
CID 18290514
3-[[(E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoyl]amino]benzamide
CID 24513280
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2-fluorophenyl)prop-2-enamide
CID 9204035
(E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-cyclobutyl-N-methylprop-2-enamide
CID 166214639
(4-fluorophenyl) (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoate
CID 24656471
(4-chlorophenyl) (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoate
CID 24656467
3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2,5-dimethylphenyl)prop-2-enamide
CID 78758975
(4-propanoylphenyl) (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoate
CID 24656890
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(3-chlorophenyl)methyl]prop-2-enamide
CID 9209863
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide
CID 34322585
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2,5-diethoxyphenyl)prop-2-enamide
CID 26700011

Frequently Asked Questions

What is the IUPAC name of 3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-(2-benzylphenyl)prop-2-enamide?
The IUPAC name of 3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-(2-benzylphenyl)prop-2-enamide (CID 3684425) is 3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-(2-benzylphenyl)prop-2-enamide.
What is the SMILES notation for 3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-(2-benzylphenyl)prop-2-enamide?
The canonical SMILES for 3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-(2-benzylphenyl)prop-2-enamide is CC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(C=CC(=O)Nc2ccccc2Cc2ccccc2)cs1.
What is the InChIKey of 3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-(2-benzylphenyl)prop-2-enamide?
The InChIKey is BCXIAMCOGZTTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N3O2S/c1-19(35)34(24-12-7-11-22(17-24)28(29,30)31)27-32-23(18-37-27)14-15-26(36)33-25-13-6-5-10-21(25)16-20-8-3-2-4-9-20/h2-15,17-18H,16H2,1H3,(H,33,36).
What are the key properties of 3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-(2-benzylphenyl)prop-2-enamide?
3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-(2-benzylphenyl)prop-2-enamide has a molecular weight of 521.56 g/mol, XLogP of 7.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-(2-benzylphenyl)prop-2-enamide is sourced from PubChem (CID 3684425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).