(5Z)-5-[(4-methylphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one

C16H18N2OS — CID 691921

IUPAC(5Z)-5-[(4-methylphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
SMILESCc1ccc(/C=C2\SC(N3CCCCC3)=NC2=O)cc1
InChIInChI=1S/C16H18N2OS/c1-12-5-7-13(8-6-12)11-14-15(19)17-16(20-14)18-9-3-2-4-10-18/h5-8,11H,2-4,9-10H2,1H3/b14-11-
InChIKeyXCHNLICRAHQEIE-KAMYIIQDSA-N
MW286.40 g/mol
LogP3.45
Rot. Bonds1

About (5Z)-5-[(4-methylphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one

(5Z)-5-[(4-methylphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one (PubChem CID 691921) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is (5Z)-5-[(4-methylphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-methylphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
PubChem CID691921
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name(5Z)-5-[(4-methylphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
SMILESCc1ccc(/C=C2\SC(N3CCCCC3)=NC2=O)cc1
InChIInChI=1S/C16H18N2OS/c1-12-5-7-13(8-6-12)11-14-15(19)17-16(20-14)18-9-3-2-4-10-18/h5-8,11H,2-4,9-10H2,1H3/b14-11-
InChIKeyXCHNLICRAHQEIE-KAMYIIQDSA-N
XLogP3.45
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.45
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

(E)-5-(4-(tert-butyl)benzylidene)-2-(pyrrolidin-1-yl)thiazol-4(5H)-one
CID 695469
5-benzylidene-2-(1-pyrrolidinyl)-1,3-thiazol-4(5H)-one
CID 692025
Monosubstituted aryl-Me ATX inhibitor 10
CID 72836854
(5Z)-5-[(E)-3-phenylprop-2-enylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 694255
5-(4-ethylbenzylidene)-2-(1-pyrrolidinyl)-1,3-thiazol-4(5H)-one
CID 701606
(5Z)-5-(2-fluorobenzylidene)-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4(5H)-one
CID 24761375
(5Z)-2-(morpholin-4-yl)-5-[4-(propan-2-yl)benzylidene]-1,3-thiazol-4(5H)-one
CID 687188
5-(2-Fluoro-benzylidene)-2-piperidin-1-yl-thiazol-4-one
CID 842906
Disubstituted aryl-Me ATX inhibitor 1
CID 72836855
Monosubstituted aryl-Me ATX inhibitor 7
CID 72836853
Disubstituted aryl-Me ATX inhibitor 8
CID 72836859
(E)-2-morpholino-5-(1-(p-tolyl)ethylidene)thiazol-4(5H)-one
CID 660193

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-methylphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[(4-methylphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one (CID 691921) is (5Z)-5-[(4-methylphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[(4-methylphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[(4-methylphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one is Cc1ccc(/C=C2\SC(N3CCCCC3)=NC2=O)cc1.
What is the InChIKey of (5Z)-5-[(4-methylphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
The InChIKey is XCHNLICRAHQEIE-KAMYIIQDSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-12-5-7-13(8-6-12)11-14-15(19)17-16(20-14)18-9-3-2-4-10-18/h5-8,11H,2-4,9-10H2,1H3/b14-11-.
What are the key properties of (5Z)-5-[(4-methylphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
(5Z)-5-[(4-methylphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one has a molecular weight of 286.40 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-methylphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one is sourced from PubChem (CID 691921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).