(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(1-pyridin-2-ylethyl)prop-2-enamide

C21H21N3O2S — CID 46491012

IUPAC(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(1-pyridin-2-ylethyl)prop-2-enamide
SMILESCc1nc(COc2cccc(/C=C/C(=O)NC(C)c3ccccn3)c2)cs1
InChIInChI=1S/C21H21N3O2S/c1-15(20-8-3-4-11-22-20)23-21(25)10-9-17-6-5-7-19(12-17)26-13-18-14-27-16(2)24-18/h3-12,14-15H,13H2,1-2H3,(H,23,25)/b10-9+
InChIKeyFIUPOVWFTXXFFQ-MDZDMXLPSA-N
MW379.49 g/mol
LogP4.32
Rot. Bonds7

About (E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(1-pyridin-2-ylethyl)prop-2-enamide

(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(1-pyridin-2-ylethyl)prop-2-enamide (PubChem CID 46491012) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is (E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(1-pyridin-2-ylethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(1-pyridin-2-ylethyl)prop-2-enamide
PubChem CID46491012
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(1-pyridin-2-ylethyl)prop-2-enamide
SMILESCc1nc(COc2cccc(/C=C/C(=O)NC(C)c3ccccn3)c2)cs1
InChIInChI=1S/C21H21N3O2S/c1-15(20-8-3-4-11-22-20)23-21(25)10-9-17-6-5-7-19(12-17)26-13-18-14-27-16(2)24-18/h3-12,14-15H,13H2,1-2H3,(H,23,25)/b10-9+
InChIKeyFIUPOVWFTXXFFQ-MDZDMXLPSA-N
XLogP4.32
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.32
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-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(1-phenylethyl)prop-2-enamide
CID 16590226
N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 103599713
(E)-N-(2-methylsulfanylphenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 24593016
(E)-N-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 75390651
(E)-N-(2-iodophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 16590459
(E)-N-(3-methoxyphenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 16590331
(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 46571641
(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 26130380
(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]prop-2-enamide
CID 30304502
dimethyl 5-[[(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate
CID 24592836
N-(4-methylcyclohexyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 74300519
(E)-N'-(4-methoxypyrimidin-2-yl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enehydrazide
CID 55619378

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(1-pyridin-2-ylethyl)prop-2-enamide?
The IUPAC name of (E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(1-pyridin-2-ylethyl)prop-2-enamide (CID 46491012) is (E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(1-pyridin-2-ylethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(1-pyridin-2-ylethyl)prop-2-enamide?
The canonical SMILES for (E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(1-pyridin-2-ylethyl)prop-2-enamide is Cc1nc(COc2cccc(/C=C/C(=O)NC(C)c3ccccn3)c2)cs1.
What is the InChIKey of (E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(1-pyridin-2-ylethyl)prop-2-enamide?
The InChIKey is FIUPOVWFTXXFFQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-15(20-8-3-4-11-22-20)23-21(25)10-9-17-6-5-7-19(12-17)26-13-18-14-27-16(2)24-18/h3-12,14-15H,13H2,1-2H3,(H,23,25)/b10-9+.
What are the key properties of (E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(1-pyridin-2-ylethyl)prop-2-enamide?
(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(1-pyridin-2-ylethyl)prop-2-enamide has a molecular weight of 379.49 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(1-pyridin-2-ylethyl)prop-2-enamide is sourced from PubChem (CID 46491012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).