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

C21H24FN3O2S — CID 26877373

IUPAC(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-methylcyclohexyl)prop-2-enamide
SMILESCC(=O)N(c1nc(/C=C/C(=O)NC2CCC(C)CC2)cs1)c1ccccc1F
InChIInChI=1S/C21H24FN3O2S/c1-14-7-9-16(10-8-14)23-20(27)12-11-17-13-28-21(24-17)25(15(2)26)19-6-4-3-5-18(19)22/h3-6,11-14,16H,7-10H2,1-2H3,(H,23,27)/b12-11+
InChIKeyLJXKWGRMXFMMCD-VAWYXSNFSA-N
MW401.51 g/mol
LogP4.67
Rot. Bonds5

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

(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-methylcyclohexyl)prop-2-enamide (PubChem CID 26877373) has the molecular formula C21H24FN3O2S and a molecular weight of 401.51 g/mol. Its IUPAC name is (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-methylcyclohexyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-methylcyclohexyl)prop-2-enamide
PubChem CID26877373
Molecular FormulaC21H24FN3O2S
Molecular Weight401.51 g/mol
Exact Mass401.16
IUPAC Name(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-methylcyclohexyl)prop-2-enamide
SMILESCC(=O)N(c1nc(/C=C/C(=O)NC2CCC(C)CC2)cs1)c1ccccc1F
InChIInChI=1S/C21H24FN3O2S/c1-14-7-9-16(10-8-14)23-20(27)12-11-17-13-28-21(24-17)25(15(2)26)19-6-4-3-5-18(19)22/h3-6,11-14,16H,7-10H2,1-2H3,(H,23,27)/b12-11+
InChIKeyLJXKWGRMXFMMCD-VAWYXSNFSA-N
XLogP4.67
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.67
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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Related Compounds

3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoic acid
CID 3852304
3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-prop-2-ynylprop-2-enamide
CID 78792207
(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
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2-cyclopentyloxyphenyl)prop-2-enamide
CID 98837896
N-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide
CID 8833043
3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(oxan-4-yl)prop-2-enamide
CID 71890280
3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(1,1-diphenylpropan-2-yl)prop-2-enamide
CID 55589046
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(1-phenylbutyl)prop-2-enamide
CID 46813468
3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(3-bromo-4-methylphenyl)prop-2-enamide
CID 76859193
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-(4-phenylbutan-2-yl)prop-2-enamide
CID 46522203

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-methylcyclohexyl)prop-2-enamide?
The IUPAC name of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-methylcyclohexyl)prop-2-enamide (CID 26877373) is (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-methylcyclohexyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-methylcyclohexyl)prop-2-enamide?
The canonical SMILES for (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-methylcyclohexyl)prop-2-enamide is CC(=O)N(c1nc(/C=C/C(=O)NC2CCC(C)CC2)cs1)c1ccccc1F.
What is the InChIKey of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-methylcyclohexyl)prop-2-enamide?
The InChIKey is LJXKWGRMXFMMCD-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H24FN3O2S/c1-14-7-9-16(10-8-14)23-20(27)12-11-17-13-28-21(24-17)25(15(2)26)19-6-4-3-5-18(19)22/h3-6,11-14,16H,7-10H2,1-2H3,(H,23,27)/b12-11+.
What are the key properties of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-methylcyclohexyl)prop-2-enamide?
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-methylcyclohexyl)prop-2-enamide has a molecular weight of 401.51 g/mol, XLogP of 4.67, 5 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-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-methylcyclohexyl)prop-2-enamide is sourced from PubChem (CID 26877373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).