3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-methyl-3-pyridinyl)prop-2-enamide

C20H17FN4O2S — CID 72687423

IUPAC3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-methyl-3-pyridinyl)prop-2-enamide
SMILESCC(=O)N(c1nc(C=CC(=O)Nc2cnccc2C)cs1)c1ccccc1F
InChIInChI=1S/C20H17FN4O2S/c1-13-9-10-22-11-17(13)24-19(27)8-7-15-12-28-20(23-15)25(14(2)26)18-6-4-3-5-16(18)21/h3-12H,1-2H3,(H,24,27)
InChIKeyJGLNNFRMLILACI-UHFFFAOYSA-N
MW396.45 g/mol
LogP4.32
Rot. Bonds5

About 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-methyl-3-pyridinyl)prop-2-enamide

3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-methyl-3-pyridinyl)prop-2-enamide (PubChem CID 72687423) has the molecular formula C20H17FN4O2S and a molecular weight of 396.45 g/mol. Its IUPAC name is 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-methyl-3-pyridinyl)prop-2-enamide.

Molecular Properties

Compound Name3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-methyl-3-pyridinyl)prop-2-enamide
PubChem CID72687423
Molecular FormulaC20H17FN4O2S
Molecular Weight396.45 g/mol
Exact Mass396.11
IUPAC Name3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-methyl-3-pyridinyl)prop-2-enamide
SMILESCC(=O)N(c1nc(C=CC(=O)Nc2cnccc2C)cs1)c1ccccc1F
InChIInChI=1S/C20H17FN4O2S/c1-13-9-10-22-11-17(13)24-19(27)8-7-15-12-28-20(23-15)25(14(2)26)18-6-4-3-5-16(18)21/h3-12H,1-2H3,(H,24,27)
InChIKeyJGLNNFRMLILACI-UHFFFAOYSA-N
XLogP4.32
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2-chlorophenyl)prop-2-enamide
CID 26574932
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2-bromophenyl)prop-2-enamide
CID 26536780
3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(3-bromo-4-methylphenyl)prop-2-enamide
CID 76859193
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,4-dichlorophenyl)prop-2-enamide
CID 26589886
methyl 3-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]thiophene-2-carboxylate
CID 55413155
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide
CID 78859935
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[2-(4-methylphenoxy)phenyl]prop-2-enamide
CID 26890894
3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoic acid
CID 3852304
4-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]-N-tert-butylbenzamide
CID 38255152
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-cyanophenyl)prop-2-enamide
CID 26700401
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(3,5-dimethoxyphenyl)prop-2-enamide
CID 26408374
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(3-cyanophenyl)prop-2-enamide
CID 26727834

Frequently Asked Questions

What is the IUPAC name of 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-methyl-3-pyridinyl)prop-2-enamide?
The IUPAC name of 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-methyl-3-pyridinyl)prop-2-enamide (CID 72687423) is 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-methyl-3-pyridinyl)prop-2-enamide.
What is the SMILES notation for 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-methyl-3-pyridinyl)prop-2-enamide?
The canonical SMILES for 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-methyl-3-pyridinyl)prop-2-enamide is CC(=O)N(c1nc(C=CC(=O)Nc2cnccc2C)cs1)c1ccccc1F.
What is the InChIKey of 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-methyl-3-pyridinyl)prop-2-enamide?
The InChIKey is JGLNNFRMLILACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O2S/c1-13-9-10-22-11-17(13)24-19(27)8-7-15-12-28-20(23-15)25(14(2)26)18-6-4-3-5-16(18)21/h3-12H,1-2H3,(H,24,27).
What are the key properties of 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-methyl-3-pyridinyl)prop-2-enamide?
3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-methyl-3-pyridinyl)prop-2-enamide has a molecular weight of 396.45 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-methyl-3-pyridinyl)prop-2-enamide is sourced from PubChem (CID 72687423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).