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

C20H22F3N3O2S — CID 18290514

IUPAC(E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-pentan-3-ylprop-2-enamide
SMILESCCC(CC)NC(=O)/C=C/c1csc(N(C(C)=O)c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C20H22F3N3O2S/c1-4-15(5-2)24-18(28)10-9-16-12-29-19(25-16)26(13(3)27)17-8-6-7-14(11-17)20(21,22)23/h6-12,15H,4-5H2,1-3H3,(H,24,28)/b10-9+
InChIKeyMXJBKSUNSHCRHP-MDZDMXLPSA-N
MW425.48 g/mol
LogP5.16
Rot. Bonds7

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

(E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-pentan-3-ylprop-2-enamide (PubChem CID 18290514) has the molecular formula C20H22F3N3O2S and a molecular weight of 425.48 g/mol. Its IUPAC name is (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-pentan-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-pentan-3-ylprop-2-enamide
PubChem CID18290514
Molecular FormulaC20H22F3N3O2S
Molecular Weight425.48 g/mol
Exact Mass425.14
IUPAC Name(E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-pentan-3-ylprop-2-enamide
SMILESCCC(CC)NC(=O)/C=C/c1csc(N(C(C)=O)c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C20H22F3N3O2S/c1-4-15(5-2)24-18(28)10-9-16-12-29-19(25-16)26(13(3)27)17-8-6-7-14(11-17)20(21,22)23/h6-12,15H,4-5H2,1-3H3,(H,24,28)/b10-9+
InChIKeyMXJBKSUNSHCRHP-MDZDMXLPSA-N
XLogP5.16
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.48
LogP ≤ 55.16
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-pentan-3-ylprop-2-enamide?
The IUPAC name of (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-pentan-3-ylprop-2-enamide (CID 18290514) is (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-pentan-3-ylprop-2-enamide.
What is the SMILES notation for (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-pentan-3-ylprop-2-enamide?
The canonical SMILES for (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-pentan-3-ylprop-2-enamide is CCC(CC)NC(=O)/C=C/c1csc(N(C(C)=O)c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-pentan-3-ylprop-2-enamide?
The InChIKey is MXJBKSUNSHCRHP-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H22F3N3O2S/c1-4-15(5-2)24-18(28)10-9-16-12-29-19(25-16)26(13(3)27)17-8-6-7-14(11-17)20(21,22)23/h6-12,15H,4-5H2,1-3H3,(H,24,28)/b10-9+.
What are the key properties of (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-pentan-3-ylprop-2-enamide?
(E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-pentan-3-ylprop-2-enamide has a molecular weight of 425.48 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 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-pentan-3-ylprop-2-enamide is sourced from PubChem (CID 18290514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).