(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide

C22H21FN4O2S — CID 78859935

IUPAC(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide
SMILESCC(=O)N(c1nc(/C=C/C(=O)Nc2c(C)cc(C)nc2C)cs1)c1ccccc1F
InChIInChI=1S/C22H21FN4O2S/c1-13-11-14(2)24-15(3)21(13)26-20(29)10-9-17-12-30-22(25-17)27(16(4)28)19-8-6-5-7-18(19)23/h5-12H,1-4H3,(H,26,29)/b10-9+
InChIKeyMLRNORPQNURQBM-MDZDMXLPSA-N
MW424.50 g/mol
LogP4.94
Rot. Bonds5

About (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide

(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide (PubChem CID 78859935) has the molecular formula C22H21FN4O2S and a molecular weight of 424.50 g/mol. Its IUPAC name is (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide
PubChem CID78859935
Molecular FormulaC22H21FN4O2S
Molecular Weight424.50 g/mol
Exact Mass424.14
IUPAC Name(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide
SMILESCC(=O)N(c1nc(/C=C/C(=O)Nc2c(C)cc(C)nc2C)cs1)c1ccccc1F
InChIInChI=1S/C22H21FN4O2S/c1-13-11-14(2)24-15(3)21(13)26-20(29)10-9-17-12-30-22(25-17)27(16(4)28)19-8-6-5-7-18(19)23/h5-12H,1-4H3,(H,26,29)/b10-9+
InChIKeyMLRNORPQNURQBM-MDZDMXLPSA-N
XLogP4.94
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.94
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
3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(3-bromo-4-methylphenyl)prop-2-enamide
CID 76859193
3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-methyl-3-pyridinyl)prop-2-enamide
CID 72687423
(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-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 74595339
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 29454013
(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-(2,4-dichlorophenyl)prop-2-enamide
CID 26589886
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(3-cyanophenyl)prop-2-enamide
CID 26727834
3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-prop-2-ynylprop-2-enamide
CID 78792207
3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoic acid
CID 3852304

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide?
The IUPAC name of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide (CID 78859935) is (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide?
The canonical SMILES for (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide is CC(=O)N(c1nc(/C=C/C(=O)Nc2c(C)cc(C)nc2C)cs1)c1ccccc1F.
What is the InChIKey of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide?
The InChIKey is MLRNORPQNURQBM-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H21FN4O2S/c1-13-11-14(2)24-15(3)21(13)26-20(29)10-9-17-12-30-22(25-17)27(16(4)28)19-8-6-5-7-18(19)23/h5-12H,1-4H3,(H,26,29)/b10-9+.
What are the key properties of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide?
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide has a molecular weight of 424.50 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide is sourced from PubChem (CID 78859935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).