2-(4-benzylpiperazin-1-yl)-5-(pyridin-4-ylmethylidene)-1,3-thiazol-4-one

C20H20N4OS — CID 71965517

IUPAC2-(4-benzylpiperazin-1-yl)-5-(pyridin-4-ylmethylidene)-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCN(Cc3ccccc3)CC2)SC1=Cc1ccncc1
InChIInChI=1S/C20H20N4OS/c25-19-18(14-16-6-8-21-9-7-16)26-20(22-19)24-12-10-23(11-13-24)15-17-4-2-1-3-5-17/h1-9,14H,10-13,15H2
InChIKeyUJTVHUGPOKAYTM-UHFFFAOYSA-N
MW364.47 g/mol
LogP2.87
Rot. Bonds3

About 2-(4-benzylpiperazin-1-yl)-5-(pyridin-4-ylmethylidene)-1,3-thiazol-4-one

2-(4-benzylpiperazin-1-yl)-5-(pyridin-4-ylmethylidene)-1,3-thiazol-4-one (PubChem CID 71965517) has the molecular formula C20H20N4OS and a molecular weight of 364.47 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-5-(pyridin-4-ylmethylidene)-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-5-(pyridin-4-ylmethylidene)-1,3-thiazol-4-one
PubChem CID71965517
Molecular FormulaC20H20N4OS
Molecular Weight364.47 g/mol
Exact Mass364.14
IUPAC Name2-(4-benzylpiperazin-1-yl)-5-(pyridin-4-ylmethylidene)-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCN(Cc3ccccc3)CC2)SC1=Cc1ccncc1
InChIInChI=1S/C20H20N4OS/c25-19-18(14-16-6-8-21-9-7-16)26-20(22-19)24-12-10-23(11-13-24)15-17-4-2-1-3-5-17/h1-9,14H,10-13,15H2
InChIKeyUJTVHUGPOKAYTM-UHFFFAOYSA-N
XLogP2.87
TPSA48.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 52.87
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

(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
2-(4-benzylpiperazin-1-yl)-5-[[4-(diethylamino)phenyl]methylidene]-1,3-thiazol-4-one
CID 4526288
2-(4-benzylpiperazin-1-yl)-5-[(4-octylphenyl)methylidene]-1,3-thiazol-4-one
CID 69013973
(5E)-5-(pyridin-4-ylmethylidene)-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 17045298
(5E)-2-(4-benzylpiperazin-1-yl)-5-(naphthalen-1-ylmethylidene)-1,3-thiazol-4-one
CID 11976865
(5Z)-2-(4-benzylpiperazin-1-yl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-4-one
CID 17045364
2-(4-benzylpiperazin-1-yl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 3678894
(5E)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 17129558
(5Z)-2-(4-benzylpiperazin-1-yl)-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazol-4-one
CID 19131402
3-[4-(5-benzylidene-4-oxo-1,3-thiazol-2-yl)piperazin-1-yl]propanenitrile
CID 3135992

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-5-(pyridin-4-ylmethylidene)-1,3-thiazol-4-one?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-5-(pyridin-4-ylmethylidene)-1,3-thiazol-4-one (CID 71965517) is 2-(4-benzylpiperazin-1-yl)-5-(pyridin-4-ylmethylidene)-1,3-thiazol-4-one.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-5-(pyridin-4-ylmethylidene)-1,3-thiazol-4-one?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-5-(pyridin-4-ylmethylidene)-1,3-thiazol-4-one is O=C1N=C(N2CCN(Cc3ccccc3)CC2)SC1=Cc1ccncc1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-5-(pyridin-4-ylmethylidene)-1,3-thiazol-4-one?
The InChIKey is UJTVHUGPOKAYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS/c25-19-18(14-16-6-8-21-9-7-16)26-20(22-19)24-12-10-23(11-13-24)15-17-4-2-1-3-5-17/h1-9,14H,10-13,15H2.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-5-(pyridin-4-ylmethylidene)-1,3-thiazol-4-one?
2-(4-benzylpiperazin-1-yl)-5-(pyridin-4-ylmethylidene)-1,3-thiazol-4-one has a molecular weight of 364.47 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-5-(pyridin-4-ylmethylidene)-1,3-thiazol-4-one is sourced from PubChem (CID 71965517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).