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

C29H26FN3O2S — CID 55589046

IUPAC3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(1,1-diphenylpropan-2-yl)prop-2-enamide
SMILESCC(=O)N(c1nc(C=CC(=O)NC(C)C(c2ccccc2)c2ccccc2)cs1)c1ccccc1F
InChIInChI=1S/C29H26FN3O2S/c1-20(28(22-11-5-3-6-12-22)23-13-7-4-8-14-23)31-27(35)18-17-24-19-36-29(32-24)33(21(2)34)26-16-10-9-15-25(26)30/h3-20,28H,1-2H3,(H,31,35)
InChIKeyNZWXJAAOJMWEDQ-UHFFFAOYSA-N
MW499.61 g/mol
LogP6.32
Rot. Bonds8

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

3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(1,1-diphenylpropan-2-yl)prop-2-enamide (PubChem CID 55589046) has the molecular formula C29H26FN3O2S and a molecular weight of 499.61 g/mol. Its IUPAC name is 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(1,1-diphenylpropan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(1,1-diphenylpropan-2-yl)prop-2-enamide
PubChem CID55589046
Molecular FormulaC29H26FN3O2S
Molecular Weight499.61 g/mol
Exact Mass499.17
IUPAC Name3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(1,1-diphenylpropan-2-yl)prop-2-enamide
SMILESCC(=O)N(c1nc(C=CC(=O)NC(C)C(c2ccccc2)c2ccccc2)cs1)c1ccccc1F
InChIInChI=1S/C29H26FN3O2S/c1-20(28(22-11-5-3-6-12-22)23-13-7-4-8-14-23)31-27(35)18-17-24-19-36-29(32-24)33(21(2)34)26-16-10-9-15-25(26)30/h3-20,28H,1-2H3,(H,31,35)
InChIKeyNZWXJAAOJMWEDQ-UHFFFAOYSA-N
XLogP6.32
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.61
LogP ≤ 56.32
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

(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide
CID 55794456
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(1-phenylbutyl)prop-2-enamide
CID 46813468
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-phenylbutan-2-yl)prop-2-enamide
CID 46522203
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-bromophenyl)prop-2-enamide
CID 26536780
(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-(3-propan-2-yloxypropyl)prop-2-enamide
CID 31541973
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-(4-methylcyclohexyl)prop-2-enamide
CID 26877373
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoate
CID 8639812
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-cyanophenyl)prop-2-enamide
CID 26700401

Frequently Asked Questions

What is the IUPAC name of 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(1,1-diphenylpropan-2-yl)prop-2-enamide?
The IUPAC name of 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(1,1-diphenylpropan-2-yl)prop-2-enamide (CID 55589046) is 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(1,1-diphenylpropan-2-yl)prop-2-enamide.
What is the SMILES notation for 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(1,1-diphenylpropan-2-yl)prop-2-enamide?
The canonical SMILES for 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(1,1-diphenylpropan-2-yl)prop-2-enamide is CC(=O)N(c1nc(C=CC(=O)NC(C)C(c2ccccc2)c2ccccc2)cs1)c1ccccc1F.
What is the InChIKey of 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(1,1-diphenylpropan-2-yl)prop-2-enamide?
The InChIKey is NZWXJAAOJMWEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN3O2S/c1-20(28(22-11-5-3-6-12-22)23-13-7-4-8-14-23)31-27(35)18-17-24-19-36-29(32-24)33(21(2)34)26-16-10-9-15-25(26)30/h3-20,28H,1-2H3,(H,31,35).
What are the key properties of 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(1,1-diphenylpropan-2-yl)prop-2-enamide?
3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(1,1-diphenylpropan-2-yl)prop-2-enamide has a molecular weight of 499.61 g/mol, XLogP of 6.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(1,1-diphenylpropan-2-yl)prop-2-enamide is sourced from PubChem (CID 55589046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).