(E)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C20H16F3N3OS — CID 86936040

IUPAC(E)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCC(NC(=O)/C=C/c1ccc(C(F)(F)F)cc1)c1nc(-c2cccnc2)cs1
InChIInChI=1S/C20H16F3N3OS/c1-13(19-26-17(12-28-19)15-3-2-10-24-11-15)25-18(27)9-6-14-4-7-16(8-5-14)20(21,22)23/h2-13H,1H3,(H,25,27)/b9-6+
InChIKeyZOWZIIZATLPERS-RMKNXTFCSA-N
MW403.43 g/mol
LogP5.11
Rot. Bonds5

About (E)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 86936040) has the molecular formula C20H16F3N3OS and a molecular weight of 403.43 g/mol. Its IUPAC name is (E)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID86936040
Molecular FormulaC20H16F3N3OS
Molecular Weight403.43 g/mol
Exact Mass403.10
IUPAC Name(E)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCC(NC(=O)/C=C/c1ccc(C(F)(F)F)cc1)c1nc(-c2cccnc2)cs1
InChIInChI=1S/C20H16F3N3OS/c1-13(19-26-17(12-28-19)15-3-2-10-24-11-15)25-18(27)9-6-14-4-7-16(8-5-14)20(21,22)23/h2-13H,1H3,(H,25,27)/b9-6+
InChIKeyZOWZIIZATLPERS-RMKNXTFCSA-N
XLogP5.11
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.43
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-[(1R)-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-3-thiophen-3-ylprop-2-enamide
CID 97359861
3-[4-(methylsulfamoyl)phenyl]-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]prop-2-enamide
CID 103599320
(E)-N-[(1R)-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-3-thiophen-2-ylprop-2-enamide
CID 95312252
(E)-3-(4-butoxy-3-methoxyphenyl)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]prop-2-enamide
CID 86936041
(E)-3-(4-aminophenyl)-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]prop-2-enamide
CID 115344286
(E)-N-[(1R)-1-(4-phenyl-1,3-thiazol-2-yl)ethyl]-3-(1,3-thiazol-4-yl)prop-2-enamide
CID 95316902
2,6-difluoro-N-[3-methyl-1-oxo-1-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethylamino]butan-2-yl]benzamide
CID 86945599
3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]prop-2-enamide
CID 103599303
1-(1,3-dihydroisoindol-2-yl)-2-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethylamino]ethanone
CID 166293905
(E)-N-(4-acetyl-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 26687032
3-(5-bromothiophen-3-yl)-N-(1-pyridin-3-ylethyl)prop-2-enamide
CID 71875706
N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 86945543

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 86936040) is (E)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is CC(NC(=O)/C=C/c1ccc(C(F)(F)F)cc1)c1nc(-c2cccnc2)cs1.
What is the InChIKey of (E)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is ZOWZIIZATLPERS-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H16F3N3OS/c1-13(19-26-17(12-28-19)15-3-2-10-24-11-15)25-18(27)9-6-14-4-7-16(8-5-14)20(21,22)23/h2-13H,1H3,(H,25,27)/b9-6+.
What are the key properties of (E)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 403.43 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 86936040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).