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

C25H24FN3O3S — CID 98837896

IUPAC(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2-cyclopentyloxyphenyl)prop-2-enamide
SMILESCC(=O)N(c1nc(/C=C/C(=O)Nc2ccccc2OC2CCCC2)cs1)c1ccccc1F
InChIInChI=1S/C25H24FN3O3S/c1-17(30)29(22-12-6-4-10-20(22)26)25-27-18(16-33-25)14-15-24(31)28-21-11-5-7-13-23(21)32-19-8-2-3-9-19/h4-7,10-16,19H,2-3,8-9H2,1H3,(H,28,31)/b15-14+
InChIKeyDWBAWEQQUSYBCD-CCEZHUSRSA-N
MW465.55 g/mol
LogP5.94
Rot. Bonds7

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

(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2-cyclopentyloxyphenyl)prop-2-enamide (PubChem CID 98837896) has the molecular formula C25H24FN3O3S and a molecular weight of 465.55 g/mol. Its IUPAC name is (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2-cyclopentyloxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2-cyclopentyloxyphenyl)prop-2-enamide
PubChem CID98837896
Molecular FormulaC25H24FN3O3S
Molecular Weight465.55 g/mol
Exact Mass465.15
IUPAC Name(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2-cyclopentyloxyphenyl)prop-2-enamide
SMILESCC(=O)N(c1nc(/C=C/C(=O)Nc2ccccc2OC2CCCC2)cs1)c1ccccc1F
InChIInChI=1S/C25H24FN3O3S/c1-17(30)29(22-12-6-4-10-20(22)26)25-27-18(16-33-25)14-15-24(31)28-21-11-5-7-13-23(21)32-19-8-2-3-9-19/h4-7,10-16,19H,2-3,8-9H2,1H3,(H,28,31)/b15-14+
InChIKeyDWBAWEQQUSYBCD-CCEZHUSRSA-N
XLogP5.94
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 55.94
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-(4-methylphenoxy)phenyl]prop-2-enamide
CID 26890894
(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
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-dichlorophenyl)prop-2-enamide
CID 26589886
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(3,5-dimethoxyphenyl)prop-2-enamide
CID 26408374
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-(4-methylcyclohexyl)prop-2-enamide
CID 26877373
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2-fluorophenyl)prop-2-enamide
CID 9204035
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,3-dihydro-1H-inden-5-yl)prop-2-enamide
CID 26198839
3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoic acid
CID 3852304
methyl 1-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]cyclopentane-1-carboxylate
CID 55572199

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2-cyclopentyloxyphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2-cyclopentyloxyphenyl)prop-2-enamide (CID 98837896) is (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2-cyclopentyloxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2-cyclopentyloxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2-cyclopentyloxyphenyl)prop-2-enamide is CC(=O)N(c1nc(/C=C/C(=O)Nc2ccccc2OC2CCCC2)cs1)c1ccccc1F.
What is the InChIKey of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2-cyclopentyloxyphenyl)prop-2-enamide?
The InChIKey is DWBAWEQQUSYBCD-CCEZHUSRSA-N. The full InChI is InChI=1S/C25H24FN3O3S/c1-17(30)29(22-12-6-4-10-20(22)26)25-27-18(16-33-25)14-15-24(31)28-21-11-5-7-13-23(21)32-19-8-2-3-9-19/h4-7,10-16,19H,2-3,8-9H2,1H3,(H,28,31)/b15-14+.
What are the key properties of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2-cyclopentyloxyphenyl)prop-2-enamide?
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2-cyclopentyloxyphenyl)prop-2-enamide has a molecular weight of 465.55 g/mol, XLogP of 5.94, 7 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-cyclopentyloxyphenyl)prop-2-enamide is sourced from PubChem (CID 98837896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).