3-[4-(5-benzylidene-4-oxo-1,3-thiazol-2-yl)piperazin-1-yl]propanenitrile

C17H18N4OS — CID 3135992

IUPAC3-[4-(5-benzylidene-4-oxo-1,3-thiazol-2-yl)piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(C2=NC(=O)C(=Cc3ccccc3)S2)CC1
InChIInChI=1S/C17H18N4OS/c18-7-4-8-20-9-11-21(12-10-20)17-19-16(22)15(23-17)13-14-5-2-1-3-6-14/h1-3,5-6,13H,4,8-12H2
InChIKeyJZSCMVUIJWLLTO-UHFFFAOYSA-N
MW326.42 g/mol
LogP2.19
Rot. Bonds3

About 3-[4-(5-benzylidene-4-oxo-1,3-thiazol-2-yl)piperazin-1-yl]propanenitrile

3-[4-(5-benzylidene-4-oxo-1,3-thiazol-2-yl)piperazin-1-yl]propanenitrile (PubChem CID 3135992) has the molecular formula C17H18N4OS and a molecular weight of 326.42 g/mol. Its IUPAC name is 3-[4-(5-benzylidene-4-oxo-1,3-thiazol-2-yl)piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(5-benzylidene-4-oxo-1,3-thiazol-2-yl)piperazin-1-yl]propanenitrile
PubChem CID3135992
Molecular FormulaC17H18N4OS
Molecular Weight326.42 g/mol
Exact Mass326.12
IUPAC Name3-[4-(5-benzylidene-4-oxo-1,3-thiazol-2-yl)piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(C2=NC(=O)C(=Cc3ccccc3)S2)CC1
InChIInChI=1S/C17H18N4OS/c18-7-4-8-20-9-11-21(12-10-20)17-19-16(22)15(23-17)13-14-5-2-1-3-6-14/h1-3,5-6,13H,4,8-12H2
InChIKeyJZSCMVUIJWLLTO-UHFFFAOYSA-N
XLogP2.19
TPSA59.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 52.19
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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Related Compounds

3-[4-[4-oxo-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile
CID 5055797
5-benzylidene-2-thiomorpholin-4-yl-1,3-thiazol-4-one
CID 69013145
3-[4-[5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile
CID 3926397
2-(4-benzylpiperazin-1-yl)-5-(pyridin-4-ylmethylidene)-1,3-thiazol-4-one
CID 71965517
3-[4-[5-[[5-(4-methoxyphenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile
CID 3136009
3-[4-[(5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile
CID 34879940
(5E)-5-[(4-methylphenyl)methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one
CID 11976631
(5Z)-2-(4-benzylpiperazin-1-yl)-5-[(4-ethylphenyl)methylidene]-1,3-thiazol-4-one
CID 6036841
2-(4-benzylpiperazin-1-yl)-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazol-4-one
CID 69017461
2-(4-benzylpiperazin-1-yl)-5-[(4-butylphenyl)methylidene]-1,3-thiazol-4-one
CID 69015563
5-benzylidene-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 2906042
2-(4-benzylpiperazin-1-yl)-5-[[4-(diethylamino)phenyl]methylidene]-1,3-thiazol-4-one
CID 4526288

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-benzylidene-4-oxo-1,3-thiazol-2-yl)piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-(5-benzylidene-4-oxo-1,3-thiazol-2-yl)piperazin-1-yl]propanenitrile (CID 3135992) is 3-[4-(5-benzylidene-4-oxo-1,3-thiazol-2-yl)piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-(5-benzylidene-4-oxo-1,3-thiazol-2-yl)piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-(5-benzylidene-4-oxo-1,3-thiazol-2-yl)piperazin-1-yl]propanenitrile is N#CCCN1CCN(C2=NC(=O)C(=Cc3ccccc3)S2)CC1.
What is the InChIKey of 3-[4-(5-benzylidene-4-oxo-1,3-thiazol-2-yl)piperazin-1-yl]propanenitrile?
The InChIKey is JZSCMVUIJWLLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c18-7-4-8-20-9-11-21(12-10-20)17-19-16(22)15(23-17)13-14-5-2-1-3-6-14/h1-3,5-6,13H,4,8-12H2.
What are the key properties of 3-[4-(5-benzylidene-4-oxo-1,3-thiazol-2-yl)piperazin-1-yl]propanenitrile?
3-[4-(5-benzylidene-4-oxo-1,3-thiazol-2-yl)piperazin-1-yl]propanenitrile has a molecular weight of 326.42 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-benzylidene-4-oxo-1,3-thiazol-2-yl)piperazin-1-yl]propanenitrile is sourced from PubChem (CID 3135992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).