(5Z)-5-[(1,5-dimethylpyrazol-4-yl)methylidene]-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3-thiazol-4-one

C20H22FN5OS — CID 19617061

IUPAC(5Z)-5-[(1,5-dimethylpyrazol-4-yl)methylidene]-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3-thiazol-4-one
SMILESCc1c(/C=C2\SC(N3CCN(Cc4ccc(F)cc4)CC3)=NC2=O)cnn1C
InChIInChI=1S/C20H22FN5OS/c1-14-16(12-22-24(14)2)11-18-19(27)23-20(28-18)26-9-7-25(8-10-26)13-15-3-5-17(21)6-4-15/h3-6,11-12H,7-10,13H2,1-2H3/b18-11-
InChIKeyGTEQQLBXWGXUCQ-WQRHYEAKSA-N
MW399.50 g/mol
LogP2.66
Rot. Bonds3

About (5Z)-5-[(1,5-dimethylpyrazol-4-yl)methylidene]-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3-thiazol-4-one

(5Z)-5-[(1,5-dimethylpyrazol-4-yl)methylidene]-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3-thiazol-4-one (PubChem CID 19617061) has the molecular formula C20H22FN5OS and a molecular weight of 399.50 g/mol. Its IUPAC name is (5Z)-5-[(1,5-dimethylpyrazol-4-yl)methylidene]-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[(1,5-dimethylpyrazol-4-yl)methylidene]-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3-thiazol-4-one
PubChem CID19617061
Molecular FormulaC20H22FN5OS
Molecular Weight399.50 g/mol
Exact Mass399.15
IUPAC Name(5Z)-5-[(1,5-dimethylpyrazol-4-yl)methylidene]-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3-thiazol-4-one
SMILESCc1c(/C=C2\SC(N3CCN(Cc4ccc(F)cc4)CC3)=NC2=O)cnn1C
InChIInChI=1S/C20H22FN5OS/c1-14-16(12-22-24(14)2)11-18-19(27)23-20(28-18)26-9-7-25(8-10-26)13-15-3-5-17(21)6-4-15/h3-6,11-12H,7-10,13H2,1-2H3/b18-11-
InChIKeyGTEQQLBXWGXUCQ-WQRHYEAKSA-N
XLogP2.66
TPSA53.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (5Z)-5-[(1,5-dimethylpyrazol-4-yl)methylidene]-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[(1,5-dimethylpyrazol-4-yl)methylidene]-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3-thiazol-4-one (CID 19617061) is (5Z)-5-[(1,5-dimethylpyrazol-4-yl)methylidene]-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[(1,5-dimethylpyrazol-4-yl)methylidene]-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[(1,5-dimethylpyrazol-4-yl)methylidene]-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3-thiazol-4-one is Cc1c(/C=C2\SC(N3CCN(Cc4ccc(F)cc4)CC3)=NC2=O)cnn1C.
What is the InChIKey of (5Z)-5-[(1,5-dimethylpyrazol-4-yl)methylidene]-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3-thiazol-4-one?
The InChIKey is GTEQQLBXWGXUCQ-WQRHYEAKSA-N. The full InChI is InChI=1S/C20H22FN5OS/c1-14-16(12-22-24(14)2)11-18-19(27)23-20(28-18)26-9-7-25(8-10-26)13-15-3-5-17(21)6-4-15/h3-6,11-12H,7-10,13H2,1-2H3/b18-11-.
What are the key properties of (5Z)-5-[(1,5-dimethylpyrazol-4-yl)methylidene]-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3-thiazol-4-one?
(5Z)-5-[(1,5-dimethylpyrazol-4-yl)methylidene]-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3-thiazol-4-one has a molecular weight of 399.50 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(1,5-dimethylpyrazol-4-yl)methylidene]-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 19617061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).