N-[4-[(E)-3-(2,2-dimethylhydrazinyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

C17H17F3N4O2S — CID 9180134

IUPACN-[4-[(E)-3-(2,2-dimethylhydrazinyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(/C=C/C(=O)NN(C)C)cs1
InChIInChI=1S/C17H17F3N4O2S/c1-11(25)24(14-6-4-5-12(9-14)17(18,19)20)16-21-13(10-27-16)7-8-15(26)22-23(2)3/h4-10H,1-3H3,(H,22,26)/b8-7+
InChIKeyPGLLSBCDVCYUIW-BQYQJAHWSA-N
MW398.41 g/mol
LogP3.45
Rot. Bonds5

About N-[4-[(E)-3-(2,2-dimethylhydrazinyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

N-[4-[(E)-3-(2,2-dimethylhydrazinyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 9180134) has the molecular formula C17H17F3N4O2S and a molecular weight of 398.41 g/mol. Its IUPAC name is N-[4-[(E)-3-(2,2-dimethylhydrazinyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(E)-3-(2,2-dimethylhydrazinyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID9180134
Molecular FormulaC17H17F3N4O2S
Molecular Weight398.41 g/mol
Exact Mass398.10
IUPAC NameN-[4-[(E)-3-(2,2-dimethylhydrazinyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(/C=C/C(=O)NN(C)C)cs1
InChIInChI=1S/C17H17F3N4O2S/c1-11(25)24(14-6-4-5-12(9-14)17(18,19)20)16-21-13(10-27-16)7-8-15(26)22-23(2)3/h4-10H,1-3H3,(H,22,26)/b8-7+
InChIKeyPGLLSBCDVCYUIW-BQYQJAHWSA-N
XLogP3.45
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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(E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-cyclobutyl-N-methylprop-2-enamide
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3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-(2-benzylphenyl)prop-2-enamide
CID 3684425
(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
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CID 24656890
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2-fluorophenyl)prop-2-enamide
CID 9204035
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(3-iodophenyl)prop-2-enamide
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(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(3-methylbutyl)prop-2-enamide
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N-[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 8539556
N-[4-[(E)-3-[4-(dimethylamino)phenyl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
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Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-3-(2,2-dimethylhydrazinyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[4-[(E)-3-(2,2-dimethylhydrazinyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 9180134) is N-[4-[(E)-3-(2,2-dimethylhydrazinyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[4-[(E)-3-(2,2-dimethylhydrazinyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[4-[(E)-3-(2,2-dimethylhydrazinyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is CC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(/C=C/C(=O)NN(C)C)cs1.
What is the InChIKey of N-[4-[(E)-3-(2,2-dimethylhydrazinyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is PGLLSBCDVCYUIW-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H17F3N4O2S/c1-11(25)24(14-6-4-5-12(9-14)17(18,19)20)16-21-13(10-27-16)7-8-15(26)22-23(2)3/h4-10H,1-3H3,(H,22,26)/b8-7+.
What are the key properties of N-[4-[(E)-3-(2,2-dimethylhydrazinyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
N-[4-[(E)-3-(2,2-dimethylhydrazinyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 398.41 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-3-(2,2-dimethylhydrazinyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 9180134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).