2-[3-[4-(dimethylamino)phenyl]-4-phenyl-1,3-thiazol-2-ylidene]-3-oxo-3-piperazin-1-ylpropanenitrile

C24H25N5OS — CID 54379638

IUPAC2-[3-[4-(dimethylamino)phenyl]-4-phenyl-1,3-thiazol-2-ylidene]-3-oxo-3-piperazin-1-ylpropanenitrile
SMILESCN(C)c1ccc(N2C(c3ccccc3)=CSC2=C(C#N)C(=O)N2CCNCC2)cc1
InChIInChI=1S/C24H25N5OS/c1-27(2)19-8-10-20(11-9-19)29-22(18-6-4-3-5-7-18)17-31-24(29)21(16-25)23(30)28-14-12-26-13-15-28/h3-11,17,26H,12-15H2,1-2H3
InChIKeyUYZZEZFXSBXUAG-UHFFFAOYSA-N
MW431.57 g/mol
LogP3.47
Rot. Bonds4

About 2-[3-[4-(dimethylamino)phenyl]-4-phenyl-1,3-thiazol-2-ylidene]-3-oxo-3-piperazin-1-ylpropanenitrile

2-[3-[4-(dimethylamino)phenyl]-4-phenyl-1,3-thiazol-2-ylidene]-3-oxo-3-piperazin-1-ylpropanenitrile (PubChem CID 54379638) has the molecular formula C24H25N5OS and a molecular weight of 431.57 g/mol. Its IUPAC name is 2-[3-[4-(dimethylamino)phenyl]-4-phenyl-1,3-thiazol-2-ylidene]-3-oxo-3-piperazin-1-ylpropanenitrile.

Molecular Properties

Compound Name2-[3-[4-(dimethylamino)phenyl]-4-phenyl-1,3-thiazol-2-ylidene]-3-oxo-3-piperazin-1-ylpropanenitrile
PubChem CID54379638
Molecular FormulaC24H25N5OS
Molecular Weight431.57 g/mol
Exact Mass431.18
IUPAC Name2-[3-[4-(dimethylamino)phenyl]-4-phenyl-1,3-thiazol-2-ylidene]-3-oxo-3-piperazin-1-ylpropanenitrile
SMILESCN(C)c1ccc(N2C(c3ccccc3)=CSC2=C(C#N)C(=O)N2CCNCC2)cc1
InChIInChI=1S/C24H25N5OS/c1-27(2)19-8-10-20(11-9-19)29-22(18-6-4-3-5-7-18)17-31-24(29)21(16-25)23(30)28-14-12-26-13-15-28/h3-11,17,26H,12-15H2,1-2H3
InChIKeyUYZZEZFXSBXUAG-UHFFFAOYSA-N
XLogP3.47
TPSA62.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-fluorophenyl)-4-phenyl-1,3-thiazol-2-ylidene]-3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]propanenitrile
CID 75138370
(2Z)-3-(4-butanoylpiperazin-1-yl)-2-[4-(3-methoxyphenyl)-3-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]-3-oxopropanenitrile
CID 42816241
3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-2-[3-(4-fluorophenyl)-4-(3-methoxyphenyl)-1,3-thiazol-2-ylidene]-3-oxopropanenitrile
CID 71957261
3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-2-[4-(3-methoxyphenyl)-3-(4-methylphenyl)-1,3-thiazol-2-ylidene]-3-oxopropanenitrile
CID 71957146
2-[3-(3-chlorophenyl)-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]-3-[4-(3-methylbutanoyl)piperazin-1-yl]-3-oxopropanenitrile
CID 71957145
(Z)-3-(N-methylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile
CID 108819929
ethyl 4-[[2-cyano-2-(3,4-diphenyl-1,3-thiazol-2-ylidene)acetyl]amino]benzoate
CID 155490766
2-cyano-N-[4-(dimethylamino)phenyl]-2-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)acetamide
CID 170995263
N,N-dimethyl-4-piperazin-1-ylaniline
CID 4738754
(Z)-3-(N-benzylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile
CID 108819996
ethyl 2-[[(2Z)-2-cyano-2-[4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 53483317
N-[5-[(E)-cyano-(3,4-diphenyl-1,3-thiazol-2-ylidene)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 57327775

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(dimethylamino)phenyl]-4-phenyl-1,3-thiazol-2-ylidene]-3-oxo-3-piperazin-1-ylpropanenitrile?
The IUPAC name of 2-[3-[4-(dimethylamino)phenyl]-4-phenyl-1,3-thiazol-2-ylidene]-3-oxo-3-piperazin-1-ylpropanenitrile (CID 54379638) is 2-[3-[4-(dimethylamino)phenyl]-4-phenyl-1,3-thiazol-2-ylidene]-3-oxo-3-piperazin-1-ylpropanenitrile.
What is the SMILES notation for 2-[3-[4-(dimethylamino)phenyl]-4-phenyl-1,3-thiazol-2-ylidene]-3-oxo-3-piperazin-1-ylpropanenitrile?
The canonical SMILES for 2-[3-[4-(dimethylamino)phenyl]-4-phenyl-1,3-thiazol-2-ylidene]-3-oxo-3-piperazin-1-ylpropanenitrile is CN(C)c1ccc(N2C(c3ccccc3)=CSC2=C(C#N)C(=O)N2CCNCC2)cc1.
What is the InChIKey of 2-[3-[4-(dimethylamino)phenyl]-4-phenyl-1,3-thiazol-2-ylidene]-3-oxo-3-piperazin-1-ylpropanenitrile?
The InChIKey is UYZZEZFXSBXUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5OS/c1-27(2)19-8-10-20(11-9-19)29-22(18-6-4-3-5-7-18)17-31-24(29)21(16-25)23(30)28-14-12-26-13-15-28/h3-11,17,26H,12-15H2,1-2H3.
What are the key properties of 2-[3-[4-(dimethylamino)phenyl]-4-phenyl-1,3-thiazol-2-ylidene]-3-oxo-3-piperazin-1-ylpropanenitrile?
2-[3-[4-(dimethylamino)phenyl]-4-phenyl-1,3-thiazol-2-ylidene]-3-oxo-3-piperazin-1-ylpropanenitrile has a molecular weight of 431.57 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(dimethylamino)phenyl]-4-phenyl-1,3-thiazol-2-ylidene]-3-oxo-3-piperazin-1-ylpropanenitrile is sourced from PubChem (CID 54379638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).