1-acetyl-6-benzyl-3-[(4-bromothiophen-3-yl)methylidene]-6-methylpiperazine-2,5-dione

C19H17BrN2O3S — CID 77185574

IUPAC1-acetyl-6-benzyl-3-[(4-bromothiophen-3-yl)methylidene]-6-methylpiperazine-2,5-dione
SMILESCC(=O)N1C(=O)C(=Cc2cscc2Br)NC(=O)C1(C)Cc1ccccc1
InChIInChI=1S/C19H17BrN2O3S/c1-12(23)22-17(24)16(8-14-10-26-11-15(14)20)21-18(25)19(22,2)9-13-6-4-3-5-7-13/h3-8,10-11H,9H2,1-2H3,(H,21,25)
InChIKeyWUMGVWTXKISLEY-UHFFFAOYSA-N
MW433.33 g/mol
LogP3.36
Rot. Bonds3

About 1-acetyl-6-benzyl-3-[(4-bromothiophen-3-yl)methylidene]-6-methylpiperazine-2,5-dione

1-acetyl-6-benzyl-3-[(4-bromothiophen-3-yl)methylidene]-6-methylpiperazine-2,5-dione (PubChem CID 77185574) has the molecular formula C19H17BrN2O3S and a molecular weight of 433.33 g/mol. Its IUPAC name is 1-acetyl-6-benzyl-3-[(4-bromothiophen-3-yl)methylidene]-6-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-acetyl-6-benzyl-3-[(4-bromothiophen-3-yl)methylidene]-6-methylpiperazine-2,5-dione
PubChem CID77185574
Molecular FormulaC19H17BrN2O3S
Molecular Weight433.33 g/mol
Exact Mass432.01
IUPAC Name1-acetyl-6-benzyl-3-[(4-bromothiophen-3-yl)methylidene]-6-methylpiperazine-2,5-dione
SMILESCC(=O)N1C(=O)C(=Cc2cscc2Br)NC(=O)C1(C)Cc1ccccc1
InChIInChI=1S/C19H17BrN2O3S/c1-12(23)22-17(24)16(8-14-10-26-11-15(14)20)21-18(25)19(22,2)9-13-6-4-3-5-7-13/h3-8,10-11H,9H2,1-2H3,(H,21,25)
InChIKeyWUMGVWTXKISLEY-UHFFFAOYSA-N
XLogP3.36
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.33
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-6-benzyl-3-[(4-bromothiophen-3-yl)methylidene]-6-methylpiperazine-2,5-dione?
The IUPAC name of 1-acetyl-6-benzyl-3-[(4-bromothiophen-3-yl)methylidene]-6-methylpiperazine-2,5-dione (CID 77185574) is 1-acetyl-6-benzyl-3-[(4-bromothiophen-3-yl)methylidene]-6-methylpiperazine-2,5-dione.
What is the SMILES notation for 1-acetyl-6-benzyl-3-[(4-bromothiophen-3-yl)methylidene]-6-methylpiperazine-2,5-dione?
The canonical SMILES for 1-acetyl-6-benzyl-3-[(4-bromothiophen-3-yl)methylidene]-6-methylpiperazine-2,5-dione is CC(=O)N1C(=O)C(=Cc2cscc2Br)NC(=O)C1(C)Cc1ccccc1.
What is the InChIKey of 1-acetyl-6-benzyl-3-[(4-bromothiophen-3-yl)methylidene]-6-methylpiperazine-2,5-dione?
The InChIKey is WUMGVWTXKISLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O3S/c1-12(23)22-17(24)16(8-14-10-26-11-15(14)20)21-18(25)19(22,2)9-13-6-4-3-5-7-13/h3-8,10-11H,9H2,1-2H3,(H,21,25).
What are the key properties of 1-acetyl-6-benzyl-3-[(4-bromothiophen-3-yl)methylidene]-6-methylpiperazine-2,5-dione?
1-acetyl-6-benzyl-3-[(4-bromothiophen-3-yl)methylidene]-6-methylpiperazine-2,5-dione has a molecular weight of 433.33 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-6-benzyl-3-[(4-bromothiophen-3-yl)methylidene]-6-methylpiperazine-2,5-dione is sourced from PubChem (CID 77185574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).