5-[(3,4-dimethoxyphenyl)methylidene]-2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-one

C18H22N2O3S — CID 3791120

IUPAC5-[(3,4-dimethoxyphenyl)methylidene]-2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-one
SMILESCOc1ccc(C=C2SC(N3CCCC(C)C3)=NC2=O)cc1OC
InChIInChI=1S/C18H22N2O3S/c1-12-5-4-8-20(11-12)18-19-17(21)16(24-18)10-13-6-7-14(22-2)15(9-13)23-3/h6-7,9-10,12H,4-5,8,11H2,1-3H3
InChIKeyNGDCZBHYYMIMHJ-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.41
Rot. Bonds3

About 5-[(3,4-dimethoxyphenyl)methylidene]-2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-one

5-[(3,4-dimethoxyphenyl)methylidene]-2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-one (PubChem CID 3791120) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 5-[(3,4-dimethoxyphenyl)methylidene]-2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name5-[(3,4-dimethoxyphenyl)methylidene]-2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-one
PubChem CID3791120
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name5-[(3,4-dimethoxyphenyl)methylidene]-2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-one
SMILESCOc1ccc(C=C2SC(N3CCCC(C)C3)=NC2=O)cc1OC
InChIInChI=1S/C18H22N2O3S/c1-12-5-4-8-20(11-12)18-19-17(21)16(24-18)10-13-6-7-14(22-2)15(9-13)23-3/h6-7,9-10,12H,4-5,8,11H2,1-3H3
InChIKeyNGDCZBHYYMIMHJ-UHFFFAOYSA-N
XLogP3.41
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(4-methylphenyl)methylidene]-2-[(3S)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one
CID 885254
(5Z)-5-[(4-methylphenyl)methylidene]-2-[(3S)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one
CID 885255
5-[(2,3-dimethoxyphenyl)methylidene]-2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-one
CID 4087187
(5Z)-5-[(4-ethylphenyl)methylidene]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one
CID 888616
(5E)-5-[(4-ethoxyphenyl)methylidene]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one
CID 930788
5-[(3,4-dimethoxyphenyl)methylidene]-2-(4-ethylpiperazin-1-yl)-1,3-thiazol-4-one
CID 1300226
5-[(3,4-dimethoxyphenyl)methylidene]-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 4655312
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 2037043
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 1259702
(5Z)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 2041313
(5Z)-2-(azepan-1-yl)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 21369741
2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 5172911

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethoxyphenyl)methylidene]-2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-one?
The IUPAC name of 5-[(3,4-dimethoxyphenyl)methylidene]-2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-one (CID 3791120) is 5-[(3,4-dimethoxyphenyl)methylidene]-2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-one.
What is the SMILES notation for 5-[(3,4-dimethoxyphenyl)methylidene]-2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-one?
The canonical SMILES for 5-[(3,4-dimethoxyphenyl)methylidene]-2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-one is COc1ccc(C=C2SC(N3CCCC(C)C3)=NC2=O)cc1OC.
What is the InChIKey of 5-[(3,4-dimethoxyphenyl)methylidene]-2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-one?
The InChIKey is NGDCZBHYYMIMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-12-5-4-8-20(11-12)18-19-17(21)16(24-18)10-13-6-7-14(22-2)15(9-13)23-3/h6-7,9-10,12H,4-5,8,11H2,1-3H3.
What are the key properties of 5-[(3,4-dimethoxyphenyl)methylidene]-2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-one?
5-[(3,4-dimethoxyphenyl)methylidene]-2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-one has a molecular weight of 346.45 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethoxyphenyl)methylidene]-2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 3791120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).