(E)-3-(3,4-dimethoxyphenyl)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]prop-2-enamide

C22H21FN2O3S — CID 7522136

IUPAC(E)-3-(3,4-dimethoxyphenyl)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCCc2csc(-c3ccc(F)cc3)n2)cc1OC
InChIInChI=1S/C22H21FN2O3S/c1-27-19-9-3-15(13-20(19)28-2)4-10-21(26)24-12-11-18-14-29-22(25-18)16-5-7-17(23)8-6-16/h3-10,13-14H,11-12H2,1-2H3,(H,24,26)/b10-4+
InChIKeyJZPUJSRCLLGNIN-ONNFQVAWSA-N
MW412.49 g/mol
LogP4.34
Rot. Bonds8

About (E)-3-(3,4-dimethoxyphenyl)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]prop-2-enamide

(E)-3-(3,4-dimethoxyphenyl)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]prop-2-enamide (PubChem CID 7522136) has the molecular formula C22H21FN2O3S and a molecular weight of 412.49 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]prop-2-enamide
PubChem CID7522136
Molecular FormulaC22H21FN2O3S
Molecular Weight412.49 g/mol
Exact Mass412.13
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCCc2csc(-c3ccc(F)cc3)n2)cc1OC
InChIInChI=1S/C22H21FN2O3S/c1-27-19-9-3-15(13-20(19)28-2)4-10-21(26)24-12-11-18-14-29-22(25-18)16-5-7-17(23)8-6-16/h3-10,13-14H,11-12H2,1-2H3,(H,24,26)/b10-4+
InChIKeyJZPUJSRCLLGNIN-ONNFQVAWSA-N
XLogP4.34
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.34
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

[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966259
(E)-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-(4-fluorophenyl)prop-2-enamide
CID 108749601
3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 898590
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
CID 9210510
N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-2,4-dimethoxybenzamide
CID 7518434
(E)-N-[2-(4-fluorophenyl)ethyl]-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 9391714
(E)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2-pyridin-4-ylethyl)prop-2-enamide
CID 51058334
(Z)-3-(3,4-dimethoxyphenyl)-N-[3-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 92928565
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
CID 4805984
3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethylphenyl)ethyl]prop-2-enamide
CID 123868458
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-ethyl-N-(4-fluorophenyl)acetamide
CID 55382597
N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]-3,4-dimethoxybenzamide
CID 7216582

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]prop-2-enamide (CID 7522136) is (E)-3-(3,4-dimethoxyphenyl)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]prop-2-enamide is COc1ccc(/C=C/C(=O)NCCc2csc(-c3ccc(F)cc3)n2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]prop-2-enamide?
The InChIKey is JZPUJSRCLLGNIN-ONNFQVAWSA-N. The full InChI is InChI=1S/C22H21FN2O3S/c1-27-19-9-3-15(13-20(19)28-2)4-10-21(26)24-12-11-18-14-29-22(25-18)16-5-7-17(23)8-6-16/h3-10,13-14H,11-12H2,1-2H3,(H,24,26)/b10-4+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]prop-2-enamide?
(E)-3-(3,4-dimethoxyphenyl)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]prop-2-enamide has a molecular weight of 412.49 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 7522136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).