(E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-cyclobutyl-N-methylprop-2-enamide

C20H20F3N3O2S — CID 166214639

IUPAC(E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-cyclobutyl-N-methylprop-2-enamide
SMILESCC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(/C=C/C(=O)N(C)C2CCC2)cs1
InChIInChI=1S/C20H20F3N3O2S/c1-13(27)26(17-8-3-5-14(11-17)20(21,22)23)19-24-15(12-29-19)9-10-18(28)25(2)16-6-4-7-16/h3,5,8-12,16H,4,6-7H2,1-2H3/b10-9+
InChIKeyLANWNIFJLLABJS-MDZDMXLPSA-N
MW423.46 g/mol
LogP4.87
Rot. Bonds5

About (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-cyclobutyl-N-methylprop-2-enamide

(E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-cyclobutyl-N-methylprop-2-enamide (PubChem CID 166214639) has the molecular formula C20H20F3N3O2S and a molecular weight of 423.46 g/mol. Its IUPAC name is (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-cyclobutyl-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-cyclobutyl-N-methylprop-2-enamide
PubChem CID166214639
Molecular FormulaC20H20F3N3O2S
Molecular Weight423.46 g/mol
Exact Mass423.12
IUPAC Name(E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-cyclobutyl-N-methylprop-2-enamide
SMILESCC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(/C=C/C(=O)N(C)C2CCC2)cs1
InChIInChI=1S/C20H20F3N3O2S/c1-13(27)26(17-8-3-5-14(11-17)20(21,22)23)19-24-15(12-29-19)9-10-18(28)25(2)16-6-4-7-16/h3,5,8-12,16H,4,6-7H2,1-2H3/b10-9+
InChIKeyLANWNIFJLLABJS-MDZDMXLPSA-N
XLogP4.87
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-cyclobutyl-N-methylprop-2-enamide?
The IUPAC name of (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-cyclobutyl-N-methylprop-2-enamide (CID 166214639) is (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-cyclobutyl-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-cyclobutyl-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-cyclobutyl-N-methylprop-2-enamide is CC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(/C=C/C(=O)N(C)C2CCC2)cs1.
What is the InChIKey of (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-cyclobutyl-N-methylprop-2-enamide?
The InChIKey is LANWNIFJLLABJS-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H20F3N3O2S/c1-13(27)26(17-8-3-5-14(11-17)20(21,22)23)19-24-15(12-29-19)9-10-18(28)25(2)16-6-4-7-16/h3,5,8-12,16H,4,6-7H2,1-2H3/b10-9+.
What are the key properties of (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-cyclobutyl-N-methylprop-2-enamide?
(E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-cyclobutyl-N-methylprop-2-enamide has a molecular weight of 423.46 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-cyclobutyl-N-methylprop-2-enamide is sourced from PubChem (CID 166214639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).