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

C18H22N2OS — CID 888616

IUPAC(5Z)-5-[(4-ethylphenyl)methylidene]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one
SMILESCCc1ccc(/C=C2\SC(N3CCC[C@@H](C)C3)=NC2=O)cc1
InChIInChI=1S/C18H22N2OS/c1-3-14-6-8-15(9-7-14)11-16-17(21)19-18(22-16)20-10-4-5-13(2)12-20/h6-9,11,13H,3-5,10,12H2,1-2H3/b16-11-/t13-/m1/s1
InChIKeyBFPUWIRMOCQLBL-YYTPVVGHSA-N
MW314.45 g/mol
LogP3.95
Rot. Bonds2

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

(5Z)-5-[(4-ethylphenyl)methylidene]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one (PubChem CID 888616) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is (5Z)-5-[(4-ethylphenyl)methylidene]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-ethylphenyl)methylidene]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one
PubChem CID888616
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name(5Z)-5-[(4-ethylphenyl)methylidene]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one
SMILESCCc1ccc(/C=C2\SC(N3CCC[C@@H](C)C3)=NC2=O)cc1
InChIInChI=1S/C18H22N2OS/c1-3-14-6-8-15(9-7-14)11-16-17(21)19-18(22-16)20-10-4-5-13(2)12-20/h6-9,11,13H,3-5,10,12H2,1-2H3/b16-11-/t13-/m1/s1
InChIKeyBFPUWIRMOCQLBL-YYTPVVGHSA-N
XLogP3.95
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
(5E)-5-[(4-ethoxyphenyl)methylidene]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one
CID 930788
5-[(3,4-dimethoxyphenyl)methylidene]-2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-one
CID 3791120
5-[(4-methylphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one
CID 2878422
(5Z)-2-(4-benzylpiperazin-1-yl)-5-[(4-ethylphenyl)methylidene]-1,3-thiazol-4-one
CID 6036841
5-[(2,3-dimethoxyphenyl)methylidene]-2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-one
CID 4087187
(5E)-5-[(4-ethoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one
CID 693883
ethyl 1-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-3-carboxylate
CID 5293468
(5Z)-2-(azepan-1-yl)-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 780915
2-(azepan-1-yl)-5-[[4-(diethylamino)phenyl]methylidene]-1,3-thiazol-4-one
CID 3747802
(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 684176

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-ethylphenyl)methylidene]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[(4-ethylphenyl)methylidene]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one (CID 888616) is (5Z)-5-[(4-ethylphenyl)methylidene]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[(4-ethylphenyl)methylidene]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[(4-ethylphenyl)methylidene]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one is CCc1ccc(/C=C2\SC(N3CCC[C@@H](C)C3)=NC2=O)cc1.
What is the InChIKey of (5Z)-5-[(4-ethylphenyl)methylidene]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one?
The InChIKey is BFPUWIRMOCQLBL-YYTPVVGHSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-3-14-6-8-15(9-7-14)11-16-17(21)19-18(22-16)20-10-4-5-13(2)12-20/h6-9,11,13H,3-5,10,12H2,1-2H3/b16-11-/t13-/m1/s1.
What are the key properties of (5Z)-5-[(4-ethylphenyl)methylidene]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one?
(5Z)-5-[(4-ethylphenyl)methylidene]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one has a molecular weight of 314.45 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-ethylphenyl)methylidene]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 888616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).