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

C17H15BrN2O2S — CID 77269730

IUPAC3-benzyl-6-[(4-bromothiophen-3-yl)methylidene]-3-methylpiperazine-2,5-dione
SMILESCC1(Cc2ccccc2)NC(=O)C(=Cc2cscc2Br)NC1=O
InChIInChI=1S/C17H15BrN2O2S/c1-17(8-11-5-3-2-4-6-11)16(22)19-14(15(21)20-17)7-12-9-23-10-13(12)18/h2-7,9-10H,8H2,1H3,(H,19,22)(H,20,21)
InChIKeyQLJZFTAVCHPZKT-UHFFFAOYSA-N
MW391.29 g/mol
LogP3.10
Rot. Bonds3

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

3-benzyl-6-[(4-bromothiophen-3-yl)methylidene]-3-methylpiperazine-2,5-dione (PubChem CID 77269730) has the molecular formula C17H15BrN2O2S and a molecular weight of 391.29 g/mol. Its IUPAC name is 3-benzyl-6-[(4-bromothiophen-3-yl)methylidene]-3-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name3-benzyl-6-[(4-bromothiophen-3-yl)methylidene]-3-methylpiperazine-2,5-dione
PubChem CID77269730
Molecular FormulaC17H15BrN2O2S
Molecular Weight391.29 g/mol
Exact Mass390.00
IUPAC Name3-benzyl-6-[(4-bromothiophen-3-yl)methylidene]-3-methylpiperazine-2,5-dione
SMILESCC1(Cc2ccccc2)NC(=O)C(=Cc2cscc2Br)NC1=O
InChIInChI=1S/C17H15BrN2O2S/c1-17(8-11-5-3-2-4-6-11)16(22)19-14(15(21)20-17)7-12-9-23-10-13(12)18/h2-7,9-10H,8H2,1H3,(H,19,22)(H,20,21)
InChIKeyQLJZFTAVCHPZKT-UHFFFAOYSA-N
XLogP3.10
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.29
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-acetyl-6-benzyl-3-[(4-bromothiophen-3-yl)methylidene]-6-methylpiperazine-2,5-dione
CID 77185574
(5S)-5-benzyl-2,2,5-trimethylimidazolidin-4-one
CID 59884024
3-benzyl-3-methoxy-6-(2-methylpropylidene)piperazine-2,5-dione
CID 162955673
5-benzyl-4-hydroxy-5-methyl-1H-pyrrol-2-one
CID 69072538
3,9,15-tribenzyl-3,9,15-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
CID 102513519
(3S,6S)-3-benzyl-6-(1H-imidazol-5-ylmethyl)-3-methylpiperazine-2,5-dione
CID 11087822
1-benzyl-3-methyl-2,4-dioxabicyclo[1.1.0]butane
CID 141419517
2-benzyl-2-methylpiperidin-3-one
CID 115023071
3-benzyl-5,5-difluoro-3-methyl-1,4,2-dioxazolidine
CID 166468732
3-benzyl-3-methylpyrrolidin-2-one
CID 10420013
2-[(4E)-4-[(2-bromophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 124661169
(5E)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-methylimidazolidine-2,4-dione
CID 126195871

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-[(4-bromothiophen-3-yl)methylidene]-3-methylpiperazine-2,5-dione?
The IUPAC name of 3-benzyl-6-[(4-bromothiophen-3-yl)methylidene]-3-methylpiperazine-2,5-dione (CID 77269730) is 3-benzyl-6-[(4-bromothiophen-3-yl)methylidene]-3-methylpiperazine-2,5-dione.
What is the SMILES notation for 3-benzyl-6-[(4-bromothiophen-3-yl)methylidene]-3-methylpiperazine-2,5-dione?
The canonical SMILES for 3-benzyl-6-[(4-bromothiophen-3-yl)methylidene]-3-methylpiperazine-2,5-dione is CC1(Cc2ccccc2)NC(=O)C(=Cc2cscc2Br)NC1=O.
What is the InChIKey of 3-benzyl-6-[(4-bromothiophen-3-yl)methylidene]-3-methylpiperazine-2,5-dione?
The InChIKey is QLJZFTAVCHPZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O2S/c1-17(8-11-5-3-2-4-6-11)16(22)19-14(15(21)20-17)7-12-9-23-10-13(12)18/h2-7,9-10H,8H2,1H3,(H,19,22)(H,20,21).
What are the key properties of 3-benzyl-6-[(4-bromothiophen-3-yl)methylidene]-3-methylpiperazine-2,5-dione?
3-benzyl-6-[(4-bromothiophen-3-yl)methylidene]-3-methylpiperazine-2,5-dione has a molecular weight of 391.29 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-[(4-bromothiophen-3-yl)methylidene]-3-methylpiperazine-2,5-dione is sourced from PubChem (CID 77269730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).