1-acetyl-3-[(4-phenyl-1H-imidazol-5-yl)methylidene]piperazine-2,5-dione

C16H14N4O3 — CID 175526366

IUPAC1-acetyl-3-[(4-phenyl-1H-imidazol-5-yl)methylidene]piperazine-2,5-dione
SMILESCC(=O)N1CC(=O)NC(=Cc2[nH]cnc2-c2ccccc2)C1=O
InChIInChI=1S/C16H14N4O3/c1-10(21)20-8-14(22)19-13(16(20)23)7-12-15(18-9-17-12)11-5-3-2-4-6-11/h2-7,9H,8H2,1H3,(H,17,18)(H,19,22)
InChIKeyXRSUHIYLRLYRKO-UHFFFAOYSA-N
MW310.31 g/mol
LogP0.92
Rot. Bonds2

About 1-acetyl-3-[(4-phenyl-1H-imidazol-5-yl)methylidene]piperazine-2,5-dione

1-acetyl-3-[(4-phenyl-1H-imidazol-5-yl)methylidene]piperazine-2,5-dione (PubChem CID 175526366) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is 1-acetyl-3-[(4-phenyl-1H-imidazol-5-yl)methylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name1-acetyl-3-[(4-phenyl-1H-imidazol-5-yl)methylidene]piperazine-2,5-dione
PubChem CID175526366
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC Name1-acetyl-3-[(4-phenyl-1H-imidazol-5-yl)methylidene]piperazine-2,5-dione
SMILESCC(=O)N1CC(=O)NC(=Cc2[nH]cnc2-c2ccccc2)C1=O
InChIInChI=1S/C16H14N4O3/c1-10(21)20-8-14(22)19-13(16(20)23)7-12-15(18-9-17-12)11-5-3-2-4-6-11/h2-7,9H,8H2,1H3,(H,17,18)(H,19,22)
InChIKeyXRSUHIYLRLYRKO-UHFFFAOYSA-N
XLogP0.92
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-acetyl-3-[(5-phenyl-1,3-oxazol-4-yl)methylidene]piperazine-2,5-dione
CID 175526384
(3Z)-1-acetyl-3-[[4-[(Z)-(4-acetyl-3,6-dioxopiperazin-2-ylidene)methyl]phenyl]methylidene]piperazine-2,5-dione
CID 14194855
(3E)-1-acetyl-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione
CID 22055224
(3E)-1-acetyl-3-[(2,6-dichlorophenyl)methylidene]piperazine-2,5-dione
CID 67627241
1-acetyl-3-[(2,6-dichlorophenyl)methylidene]piperazine-2,5-dione
CID 54072145
1-acetyl-3-[(2-benzyl-1-chloro-5-propan-2-ylimidazol-4-yl)methylidene]piperazine-2,5-dione
CID 175511858
1-acetyl-3-[(2-benzyl-1-fluoro-5-propan-2-ylimidazol-4-yl)methylidene]piperazine-2,5-dione
CID 175511877
1-acetyl-3-[2-(4-fluorophenyl)-2-oxoethylidene]piperazine-2,5-dione
CID 175526373
(3Z)-1-acetyl-3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]piperazine-2,5-dione
CID 21308867
(3E)-1-acetyl-3-(3-methylbutylidene)piperazine-2,5-dione
CID 177495079
(3Z)-1-acetyl-3-[(5-tert-butyl-1,3-thiazol-4-yl)-deuteriomethylidene]piperazine-2,5-dione
CID 140873576
1-acetyl-3-[[5-cyclopropyl-1-(3-pyrrol-1-ylpropyl)imidazol-4-yl]methylidene]piperazine-2,5-dione
CID 175511892

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-3-[(4-phenyl-1H-imidazol-5-yl)methylidene]piperazine-2,5-dione?
The IUPAC name of 1-acetyl-3-[(4-phenyl-1H-imidazol-5-yl)methylidene]piperazine-2,5-dione (CID 175526366) is 1-acetyl-3-[(4-phenyl-1H-imidazol-5-yl)methylidene]piperazine-2,5-dione.
What is the SMILES notation for 1-acetyl-3-[(4-phenyl-1H-imidazol-5-yl)methylidene]piperazine-2,5-dione?
The canonical SMILES for 1-acetyl-3-[(4-phenyl-1H-imidazol-5-yl)methylidene]piperazine-2,5-dione is CC(=O)N1CC(=O)NC(=Cc2[nH]cnc2-c2ccccc2)C1=O.
What is the InChIKey of 1-acetyl-3-[(4-phenyl-1H-imidazol-5-yl)methylidene]piperazine-2,5-dione?
The InChIKey is XRSUHIYLRLYRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3/c1-10(21)20-8-14(22)19-13(16(20)23)7-12-15(18-9-17-12)11-5-3-2-4-6-11/h2-7,9H,8H2,1H3,(H,17,18)(H,19,22).
What are the key properties of 1-acetyl-3-[(4-phenyl-1H-imidazol-5-yl)methylidene]piperazine-2,5-dione?
1-acetyl-3-[(4-phenyl-1H-imidazol-5-yl)methylidene]piperazine-2,5-dione has a molecular weight of 310.31 g/mol, XLogP of 0.92, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-3-[(4-phenyl-1H-imidazol-5-yl)methylidene]piperazine-2,5-dione is sourced from PubChem (CID 175526366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).