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

C26H28FN5O2S — CID 55972634

IUPAC(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]prop-2-enamide
SMILESCC(=O)N(c1nc(/C=C/C(=O)NCc2ccc(N3CCCCCC3)nc2)cs1)c1ccccc1F
InChIInChI=1S/C26H28FN5O2S/c1-19(33)32(23-9-5-4-8-22(23)27)26-30-21(18-35-26)11-13-25(34)29-17-20-10-12-24(28-16-20)31-14-6-2-3-7-15-31/h4-5,8-13,16,18H,2-3,6-7,14-15,17H2,1H3,(H,29,34)/b13-11+
InChIKeyVRKINRRQVIAUTJ-ACCUITESSA-N
MW493.61 g/mol
LogP5.07
Rot. Bonds7

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

(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]prop-2-enamide (PubChem CID 55972634) has the molecular formula C26H28FN5O2S and a molecular weight of 493.61 g/mol. Its IUPAC name is (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]prop-2-enamide
PubChem CID55972634
Molecular FormulaC26H28FN5O2S
Molecular Weight493.61 g/mol
Exact Mass493.19
IUPAC Name(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]prop-2-enamide
SMILESCC(=O)N(c1nc(/C=C/C(=O)NCc2ccc(N3CCCCCC3)nc2)cs1)c1ccccc1F
InChIInChI=1S/C26H28FN5O2S/c1-19(33)32(23-9-5-4-8-22(23)27)26-30-21(18-35-26)11-13-25(34)29-17-20-10-12-24(28-16-20)31-14-6-2-3-7-15-31/h4-5,8-13,16,18H,2-3,6-7,14-15,17H2,1H3,(H,29,34)/b13-11+
InChIKeyVRKINRRQVIAUTJ-ACCUITESSA-N
XLogP5.07
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]prop-2-enamide
CID 37259775
3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2-phenoxyethyl)prop-2-enamide
CID 78771834
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(1-benzyl-1,2,4-triazol-3-yl)prop-2-enamide
CID 55856397
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-phenylbutan-2-yl)prop-2-enamide
CID 46522203
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-methylcyclohexyl)prop-2-enamide
CID 26877373
methyl 1-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]cyclopentane-1-carboxylate
CID 55572199
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2-bromophenyl)prop-2-enamide
CID 26536780
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[3-(4-fluorophenyl)sulfanylpropyl]prop-2-enamide
CID 26635625
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]prop-2-enamide
CID 134056096
(E)-3-(5-bromothiophen-2-yl)-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]prop-2-enamide
CID 55745505
ethyl 4-[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]piperazine-1-carboxylate
CID 36860768
N-(2-fluorophenyl)-N-[4-[3-[4-(2-methylpropyl)piperazin-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide
CID 76858669

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]prop-2-enamide (CID 55972634) is (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]prop-2-enamide is CC(=O)N(c1nc(/C=C/C(=O)NCc2ccc(N3CCCCCC3)nc2)cs1)c1ccccc1F.
What is the InChIKey of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]prop-2-enamide?
The InChIKey is VRKINRRQVIAUTJ-ACCUITESSA-N. The full InChI is InChI=1S/C26H28FN5O2S/c1-19(33)32(23-9-5-4-8-22(23)27)26-30-21(18-35-26)11-13-25(34)29-17-20-10-12-24(28-16-20)31-14-6-2-3-7-15-31/h4-5,8-13,16,18H,2-3,6-7,14-15,17H2,1H3,(H,29,34)/b13-11+.
What are the key properties of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]prop-2-enamide?
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]prop-2-enamide has a molecular weight of 493.61 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-[[6-(azepan-1-yl)-3-pyridinyl]methyl]prop-2-enamide is sourced from PubChem (CID 55972634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).