5-[[2-(4-benzylpiperazin-1-yl)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C25H26N4O2S — CID 91050213

IUPAC5-[[2-(4-benzylpiperazin-1-yl)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(=Cc2ccccc2N2CCN(Cc3ccccc3)CC2)C(=O)NC1=S
InChIInChI=1S/C25H26N4O2S/c1-2-12-29-24(31)21(23(30)26-25(29)32)17-20-10-6-7-11-22(20)28-15-13-27(14-16-28)18-19-8-4-3-5-9-19/h2-11,17H,1,12-16,18H2,(H,26,30,32)
InChIKeyBDBPUVXCWQWJKZ-UHFFFAOYSA-N
MW446.58 g/mol
LogP2.82
Rot. Bonds6

About 5-[[2-(4-benzylpiperazin-1-yl)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[2-(4-benzylpiperazin-1-yl)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 91050213) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is 5-[[2-(4-benzylpiperazin-1-yl)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[2-(4-benzylpiperazin-1-yl)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID91050213
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC Name5-[[2-(4-benzylpiperazin-1-yl)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(=Cc2ccccc2N2CCN(Cc3ccccc3)CC2)C(=O)NC1=S
InChIInChI=1S/C25H26N4O2S/c1-2-12-29-24(31)21(23(30)26-25(29)32)17-20-10-6-7-11-22(20)28-15-13-27(14-16-28)18-19-8-4-3-5-9-19/h2-11,17H,1,12-16,18H2,(H,26,30,32)
InChIKeyBDBPUVXCWQWJKZ-UHFFFAOYSA-N
XLogP2.82
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(2-morpholin-4-ylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124671587
5-[(2-methylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2879613
5-[(2-methoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2840531
5-[[2-(4-chlorophenyl)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90961079
5-[(2-ethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2879516
5-[[2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91461313
5-[(2,3-dimethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2879730
5-[(3-fluoro-2-methylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91048579
5-[(3-phenylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91030061
5-(1-benzothiophen-3-ylmethylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91251863
5-[(2-hydroxy-3-nitrophenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90998311
(5E)-1-prop-2-enyl-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2180166

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-benzylpiperazin-1-yl)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[2-(4-benzylpiperazin-1-yl)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 91050213) is 5-[[2-(4-benzylpiperazin-1-yl)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[2-(4-benzylpiperazin-1-yl)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[2-(4-benzylpiperazin-1-yl)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)C(=Cc2ccccc2N2CCN(Cc3ccccc3)CC2)C(=O)NC1=S.
What is the InChIKey of 5-[[2-(4-benzylpiperazin-1-yl)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is BDBPUVXCWQWJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-2-12-29-24(31)21(23(30)26-25(29)32)17-20-10-6-7-11-22(20)28-15-13-27(14-16-28)18-19-8-4-3-5-9-19/h2-11,17H,1,12-16,18H2,(H,26,30,32).
What are the key properties of 5-[[2-(4-benzylpiperazin-1-yl)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[2-(4-benzylpiperazin-1-yl)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 446.58 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-benzylpiperazin-1-yl)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 91050213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).