(E)-1-(2,6-dimethylmorpholin-4-yl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one

C20H24N2O3S — CID 46531862

IUPAC(E)-1-(2,6-dimethylmorpholin-4-yl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one
SMILESCc1nc(COc2ccc(/C=C/C(=O)N3CC(C)OC(C)C3)cc2)cs1
InChIInChI=1S/C20H24N2O3S/c1-14-10-22(11-15(2)25-14)20(23)9-6-17-4-7-19(8-5-17)24-12-18-13-26-16(3)21-18/h4-9,13-15H,10-12H2,1-3H3/b9-6+
InChIKeyCCGQQWVZEMSIKB-RMKNXTFCSA-N
MW372.49 g/mol
LogP3.68
Rot. Bonds5

About (E)-1-(2,6-dimethylmorpholin-4-yl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one

(E)-1-(2,6-dimethylmorpholin-4-yl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one (PubChem CID 46531862) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is (E)-1-(2,6-dimethylmorpholin-4-yl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,6-dimethylmorpholin-4-yl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one
PubChem CID46531862
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name(E)-1-(2,6-dimethylmorpholin-4-yl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one
SMILESCc1nc(COc2ccc(/C=C/C(=O)N3CC(C)OC(C)C3)cc2)cs1
InChIInChI=1S/C20H24N2O3S/c1-14-10-22(11-15(2)25-14)20(23)9-6-17-4-7-19(8-5-17)24-12-18-13-26-16(3)21-18/h4-9,13-15H,10-12H2,1-3H3/b9-6+
InChIKeyCCGQQWVZEMSIKB-RMKNXTFCSA-N
XLogP3.68
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-[4-[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]piperazin-1-yl]butanenitrile
CID 56532476
1-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one
CID 55672942
(E)-N-(2-adamantyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 18270918
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 94180394
(E)-N-[2-(4-methylphenoxy)ethyl]-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 26063445
(E)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one
CID 39457453
(E)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 102934428
N-[4-(hydroxymethyl)cyclohexyl]-N-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 91943186
(E)-N-benzyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 46697459
N-(2-cyanopropyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 72690308
(E)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one
CID 41308318
3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(3-pyrazol-1-ylpropyl)prop-2-enamide
CID 55600166

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,6-dimethylmorpholin-4-yl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(2,6-dimethylmorpholin-4-yl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one (CID 46531862) is (E)-1-(2,6-dimethylmorpholin-4-yl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,6-dimethylmorpholin-4-yl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,6-dimethylmorpholin-4-yl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one is Cc1nc(COc2ccc(/C=C/C(=O)N3CC(C)OC(C)C3)cc2)cs1.
What is the InChIKey of (E)-1-(2,6-dimethylmorpholin-4-yl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one?
The InChIKey is CCGQQWVZEMSIKB-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-14-10-22(11-15(2)25-14)20(23)9-6-17-4-7-19(8-5-17)24-12-18-13-26-16(3)21-18/h4-9,13-15H,10-12H2,1-3H3/b9-6+.
What are the key properties of (E)-1-(2,6-dimethylmorpholin-4-yl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one?
(E)-1-(2,6-dimethylmorpholin-4-yl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one has a molecular weight of 372.49 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,6-dimethylmorpholin-4-yl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 46531862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).