N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-oxo-2-piperazin-1-ylacetamide

C12H16BrN3O2S — CID 54987168

IUPACN-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-oxo-2-piperazin-1-ylacetamide
SMILESCN(Cc1csc(Br)c1)C(=O)C(=O)N1CCNCC1
InChIInChI=1S/C12H16BrN3O2S/c1-15(7-9-6-10(13)19-8-9)11(17)12(18)16-4-2-14-3-5-16/h6,8,14H,2-5,7H2,1H3
InChIKeyLLHHHUCSYFEIIO-UHFFFAOYSA-N
MW346.25 g/mol
LogP0.90
Rot. Bonds2

About N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-oxo-2-piperazin-1-ylacetamide

N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-oxo-2-piperazin-1-ylacetamide (PubChem CID 54987168) has the molecular formula C12H16BrN3O2S and a molecular weight of 346.25 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-oxo-2-piperazin-1-ylacetamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-oxo-2-piperazin-1-ylacetamide
PubChem CID54987168
Molecular FormulaC12H16BrN3O2S
Molecular Weight346.25 g/mol
Exact Mass345.01
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-oxo-2-piperazin-1-ylacetamide
SMILESCN(Cc1csc(Br)c1)C(=O)C(=O)N1CCNCC1
InChIInChI=1S/C12H16BrN3O2S/c1-15(7-9-6-10(13)19-8-9)11(17)12(18)16-4-2-14-3-5-16/h6,8,14H,2-5,7H2,1H3
InChIKeyLLHHHUCSYFEIIO-UHFFFAOYSA-N
XLogP0.90
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-oxo-2-piperazin-1-ylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-oxo-2-piperazin-1-ylacetamide?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-oxo-2-piperazin-1-ylacetamide (CID 54987168) is N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-oxo-2-piperazin-1-ylacetamide.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-oxo-2-piperazin-1-ylacetamide?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-oxo-2-piperazin-1-ylacetamide is CN(Cc1csc(Br)c1)C(=O)C(=O)N1CCNCC1.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-oxo-2-piperazin-1-ylacetamide?
The InChIKey is LLHHHUCSYFEIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2S/c1-15(7-9-6-10(13)19-8-9)11(17)12(18)16-4-2-14-3-5-16/h6,8,14H,2-5,7H2,1H3.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-oxo-2-piperazin-1-ylacetamide?
N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-oxo-2-piperazin-1-ylacetamide has a molecular weight of 346.25 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-oxo-2-piperazin-1-ylacetamide is sourced from PubChem (CID 54987168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).