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

C14H18N4OS — CID 19589366

IUPAC(5E)-5-[(1-ethylpyrazol-4-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
SMILESCCn1cc(/C=C2/SC(N3CCCCC3)=NC2=O)cn1
InChIInChI=1S/C14H18N4OS/c1-2-18-10-11(9-15-18)8-12-13(19)16-14(20-12)17-6-4-3-5-7-17/h8-10H,2-7H2,1H3/b12-8+
InChIKeyMXGYRJPPIZKRKT-XYOKQWHBSA-N
MW290.39 g/mol
LogP2.36
Rot. Bonds2

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

(5E)-5-[(1-ethylpyrazol-4-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one (PubChem CID 19589366) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is (5E)-5-[(1-ethylpyrazol-4-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-5-[(1-ethylpyrazol-4-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
PubChem CID19589366
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC Name(5E)-5-[(1-ethylpyrazol-4-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
SMILESCCn1cc(/C=C2/SC(N3CCCCC3)=NC2=O)cn1
InChIInChI=1S/C14H18N4OS/c1-2-18-10-11(9-15-18)8-12-13(19)16-14(20-12)17-6-4-3-5-7-17/h8-10H,2-7H2,1H3/b12-8+
InChIKeyMXGYRJPPIZKRKT-XYOKQWHBSA-N
XLogP2.36
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.36
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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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(1-ethylpyrazol-4-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
The IUPAC name of (5E)-5-[(1-ethylpyrazol-4-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one (CID 19589366) is (5E)-5-[(1-ethylpyrazol-4-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-5-[(1-ethylpyrazol-4-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
The canonical SMILES for (5E)-5-[(1-ethylpyrazol-4-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one is CCn1cc(/C=C2/SC(N3CCCCC3)=NC2=O)cn1.
What is the InChIKey of (5E)-5-[(1-ethylpyrazol-4-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
The InChIKey is MXGYRJPPIZKRKT-XYOKQWHBSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-2-18-10-11(9-15-18)8-12-13(19)16-14(20-12)17-6-4-3-5-7-17/h8-10H,2-7H2,1H3/b12-8+.
What are the key properties of (5E)-5-[(1-ethylpyrazol-4-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
(5E)-5-[(1-ethylpyrazol-4-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one has a molecular weight of 290.39 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(1-ethylpyrazol-4-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one is sourced from PubChem (CID 19589366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).