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

C21H24FN5OS — CID 71833611

IUPAC5-[(4-fluorophenyl)methylidene]-2-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1,3-thiazol-4-one
SMILESCc1nn(C)c(C)c1CN1CCN(C2=NC(=O)C(=Cc3ccc(F)cc3)S2)CC1
InChIInChI=1S/C21H24FN5OS/c1-14-18(15(2)25(3)24-14)13-26-8-10-27(11-9-26)21-23-20(28)19(29-21)12-16-4-6-17(22)7-5-16/h4-7,12H,8-11,13H2,1-3H3
InChIKeyVGTQIAOJIWPDIM-UHFFFAOYSA-N
MW413.52 g/mol
LogP2.96
Rot. Bonds3

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

5-[(4-fluorophenyl)methylidene]-2-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1,3-thiazol-4-one (PubChem CID 71833611) has the molecular formula C21H24FN5OS and a molecular weight of 413.52 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methylidene]-2-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1,3-thiazol-4-one.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methylidene]-2-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1,3-thiazol-4-one
PubChem CID71833611
Molecular FormulaC21H24FN5OS
Molecular Weight413.52 g/mol
Exact Mass413.17
IUPAC Name5-[(4-fluorophenyl)methylidene]-2-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1,3-thiazol-4-one
SMILESCc1nn(C)c(C)c1CN1CCN(C2=NC(=O)C(=Cc3ccc(F)cc3)S2)CC1
InChIInChI=1S/C21H24FN5OS/c1-14-18(15(2)25(3)24-14)13-26-8-10-27(11-9-26)21-23-20(28)19(29-21)12-16-4-6-17(22)7-5-16/h4-7,12H,8-11,13H2,1-3H3
InChIKeyVGTQIAOJIWPDIM-UHFFFAOYSA-N
XLogP2.96
TPSA53.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.96
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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Related Compounds

(5E)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 17129558
(5Z)-5-[(1,5-dimethylpyrazol-4-yl)methylidene]-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3-thiazol-4-one
CID 19617061
(5E)-5-[(4-fluorophenyl)methylidene]-2-piperazin-1-yl-1,3-thiazol-4-one
CID 17129549
(5Z)-5-[(4-bromophenyl)methylidene]-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 21369718
(5Z)-2-(4-benzylpiperazin-1-yl)-5-[(4-ethylphenyl)methylidene]-1,3-thiazol-4-one
CID 6036841
5-[(4-methylphenyl)methylidene]-2-piperazin-1-yl-1,3-thiazol-4-one
CID 4126226
(5E)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-5-[(2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 17129561
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(4-ethylpiperazin-1-yl)-1,3-thiazol-4-one
CID 2185489
(5E)-5-[(4-methylphenyl)methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one
CID 11976631
2-(4-benzylpiperazin-1-yl)-5-[(4-butylphenyl)methylidene]-1,3-thiazol-4-one
CID 69015563
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

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methylidene]-2-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1,3-thiazol-4-one?
The IUPAC name of 5-[(4-fluorophenyl)methylidene]-2-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1,3-thiazol-4-one (CID 71833611) is 5-[(4-fluorophenyl)methylidene]-2-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1,3-thiazol-4-one.
What is the SMILES notation for 5-[(4-fluorophenyl)methylidene]-2-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1,3-thiazol-4-one?
The canonical SMILES for 5-[(4-fluorophenyl)methylidene]-2-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1,3-thiazol-4-one is Cc1nn(C)c(C)c1CN1CCN(C2=NC(=O)C(=Cc3ccc(F)cc3)S2)CC1.
What is the InChIKey of 5-[(4-fluorophenyl)methylidene]-2-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1,3-thiazol-4-one?
The InChIKey is VGTQIAOJIWPDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5OS/c1-14-18(15(2)25(3)24-14)13-26-8-10-27(11-9-26)21-23-20(28)19(29-21)12-16-4-6-17(22)7-5-16/h4-7,12H,8-11,13H2,1-3H3.
What are the key properties of 5-[(4-fluorophenyl)methylidene]-2-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1,3-thiazol-4-one?
5-[(4-fluorophenyl)methylidene]-2-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1,3-thiazol-4-one has a molecular weight of 413.52 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methylidene]-2-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 71833611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).