3-[4-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]propanenitrile

C21H27N4OS+ — CID 2136574

IUPAC3-[4-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]propanenitrile
SMILESCC(C)(C)c1ccc(/C=C2\SC(N3CC[NH+](CCC#N)CC3)=NC2=O)cc1
InChIInChI=1S/C21H26N4OS/c1-21(2,3)17-7-5-16(6-8-17)15-18-19(26)23-20(27-18)25-13-11-24(12-14-25)10-4-9-22/h5-8,15H,4,10-14H2,1-3H3/p+1/b18-15-
InChIKeyCLUWXTBOKBRGGJ-SDXDJHTJSA-O
MW383.54 g/mol
LogP2.07
Rot. Bonds3

About 3-[4-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]propanenitrile

3-[4-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]propanenitrile (PubChem CID 2136574) has the molecular formula C21H27N4OS+ and a molecular weight of 383.54 g/mol. Its IUPAC name is 3-[4-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]propanenitrile
PubChem CID2136574
Molecular FormulaC21H27N4OS+
Molecular Weight383.54 g/mol
Exact Mass383.19
IUPAC Name3-[4-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]propanenitrile
SMILESCC(C)(C)c1ccc(/C=C2\SC(N3CC[NH+](CCC#N)CC3)=NC2=O)cc1
InChIInChI=1S/C21H26N4OS/c1-21(2,3)17-7-5-16(6-8-17)15-18-19(26)23-20(27-18)25-13-11-24(12-14-25)10-4-9-22/h5-8,15H,4,10-14H2,1-3H3/p+1/b18-15-
InChIKeyCLUWXTBOKBRGGJ-SDXDJHTJSA-O
XLogP2.07
TPSA60.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[4-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[(5E)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]propanenitrile
CID 7025052
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(4-ethylpiperazin-4-ium-1-yl)-1,3-thiazol-4-one
CID 2185488
(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 69013028
5-[(4-tert-butylphenyl)methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 69013031
3-[4-(5-benzylidene-4-oxo-1,3-thiazol-2-yl)piperazin-1-yl]propanenitrile
CID 3135992
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
(5E)-2-(4-ethylpiperazin-1-yl)-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one
CID 2185036
5-[(4-methylphenyl)methylidene]-2-piperazin-1-yl-1,3-thiazol-4-one
CID 4126226
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-ethylpiperazin-4-ium-1-yl)-1,3-thiazol-4-one
CID 6936824
(5E)-5-[(4-methylphenyl)methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one
CID 11976631
5-[(4-methylphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one
CID 2878422

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]propanenitrile?
The IUPAC name of 3-[4-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]propanenitrile (CID 2136574) is 3-[4-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]propanenitrile is CC(C)(C)c1ccc(/C=C2\SC(N3CC[NH+](CCC#N)CC3)=NC2=O)cc1.
What is the InChIKey of 3-[4-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]propanenitrile?
The InChIKey is CLUWXTBOKBRGGJ-SDXDJHTJSA-O. The full InChI is InChI=1S/C21H26N4OS/c1-21(2,3)17-7-5-16(6-8-17)15-18-19(26)23-20(27-18)25-13-11-24(12-14-25)10-4-9-22/h5-8,15H,4,10-14H2,1-3H3/p+1/b18-15-.
What are the key properties of 3-[4-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]propanenitrile?
3-[4-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]propanenitrile has a molecular weight of 383.54 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]propanenitrile is sourced from PubChem (CID 2136574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).