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

C17H20N2OS — CID 885254

IUPAC(5E)-5-[(4-methylphenyl)methylidene]-2-[(3S)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one
SMILESCc1ccc(/C=C2/SC(N3CCC[C@H](C)C3)=NC2=O)cc1
InChIInChI=1S/C17H20N2OS/c1-12-5-7-14(8-6-12)10-15-16(20)18-17(21-15)19-9-3-4-13(2)11-19/h5-8,10,13H,3-4,9,11H2,1-2H3/b15-10+/t13-/m0/s1
InChIKeyICZMQNSVTWJOFX-LERPTODRSA-N
MW300.43 g/mol
LogP3.70
Rot. Bonds1

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

(5E)-5-[(4-methylphenyl)methylidene]-2-[(3S)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one (PubChem CID 885254) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is (5E)-5-[(4-methylphenyl)methylidene]-2-[(3S)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-methylphenyl)methylidene]-2-[(3S)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one
PubChem CID885254
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name(5E)-5-[(4-methylphenyl)methylidene]-2-[(3S)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one
SMILESCc1ccc(/C=C2/SC(N3CCC[C@H](C)C3)=NC2=O)cc1
InChIInChI=1S/C17H20N2OS/c1-12-5-7-14(8-6-12)10-15-16(20)18-17(21-15)19-9-3-4-13(2)11-19/h5-8,10,13H,3-4,9,11H2,1-2H3/b15-10+/t13-/m0/s1
InChIKeyICZMQNSVTWJOFX-LERPTODRSA-N
XLogP3.70
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.70
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

(5Z)-5-[(4-methylphenyl)methylidene]-2-[(3S)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one
CID 885255
(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-[(4-methylphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one
CID 2878422
5-[(3,4-dimethoxyphenyl)methylidene]-2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-one
CID 3791120
(5Z)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one
CID 6562508
(5E)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one
CID 6545800
5-[(4-methylphenyl)methylidene]-2-thiomorpholin-4-yl-1,3-thiazol-4-one
CID 69012133
(5Z)-5-[(4-methylphenyl)methylidene]-2-thiomorpholin-4-yl-1,3-thiazol-4-one
CID 69012130
5-[(2,3-dimethoxyphenyl)methylidene]-2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-one
CID 4087187
5-[(4-methylphenyl)methylidene]-2-piperazin-1-yl-1,3-thiazol-4-one
CID 4126226
(5E)-2-(4-ethylpiperazin-1-yl)-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one
CID 2185036

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-methylphenyl)methylidene]-2-[(3S)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one?
The IUPAC name of (5E)-5-[(4-methylphenyl)methylidene]-2-[(3S)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one (CID 885254) is (5E)-5-[(4-methylphenyl)methylidene]-2-[(3S)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-5-[(4-methylphenyl)methylidene]-2-[(3S)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one?
The canonical SMILES for (5E)-5-[(4-methylphenyl)methylidene]-2-[(3S)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one is Cc1ccc(/C=C2/SC(N3CCC[C@H](C)C3)=NC2=O)cc1.
What is the InChIKey of (5E)-5-[(4-methylphenyl)methylidene]-2-[(3S)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one?
The InChIKey is ICZMQNSVTWJOFX-LERPTODRSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-12-5-7-14(8-6-12)10-15-16(20)18-17(21-15)19-9-3-4-13(2)11-19/h5-8,10,13H,3-4,9,11H2,1-2H3/b15-10+/t13-/m0/s1.
What are the key properties of (5E)-5-[(4-methylphenyl)methylidene]-2-[(3S)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one?
(5E)-5-[(4-methylphenyl)methylidene]-2-[(3S)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one has a molecular weight of 300.43 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-methylphenyl)methylidene]-2-[(3S)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 885254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).