1-[(5-bromothiophen-2-yl)methyl]-3,3-dimethylpiperazine-2,6-dione

C11H13BrN2O2S — CID 66068846

IUPAC1-[(5-bromothiophen-2-yl)methyl]-3,3-dimethylpiperazine-2,6-dione
SMILESCC1(C)NCC(=O)N(Cc2ccc(Br)s2)C1=O
InChIInChI=1S/C11H13BrN2O2S/c1-11(2)10(16)14(9(15)5-13-11)6-7-3-4-8(12)17-7/h3-4,13H,5-6H2,1-2H3
InChIKeyUORMPPDOVNWICQ-UHFFFAOYSA-N
MW317.21 g/mol
LogP1.75
Rot. Bonds2

About 1-[(5-bromothiophen-2-yl)methyl]-3,3-dimethylpiperazine-2,6-dione

1-[(5-bromothiophen-2-yl)methyl]-3,3-dimethylpiperazine-2,6-dione (PubChem CID 66068846) has the molecular formula C11H13BrN2O2S and a molecular weight of 317.21 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-3,3-dimethylpiperazine-2,6-dione.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-3,3-dimethylpiperazine-2,6-dione
PubChem CID66068846
Molecular FormulaC11H13BrN2O2S
Molecular Weight317.21 g/mol
Exact Mass315.99
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-3,3-dimethylpiperazine-2,6-dione
SMILESCC1(C)NCC(=O)N(Cc2ccc(Br)s2)C1=O
InChIInChI=1S/C11H13BrN2O2S/c1-11(2)10(16)14(9(15)5-13-11)6-7-3-4-8(12)17-7/h3-4,13H,5-6H2,1-2H3
InChIKeyUORMPPDOVNWICQ-UHFFFAOYSA-N
XLogP1.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.21
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(5-bromothiophen-2-yl)methyl]pyrrolidine-2,5-dione
CID 60771825
3,3-dimethyl-1-(thiophen-3-ylmethyl)piperazine-2,6-dione
CID 66068464
1-[(5-bromothiophen-2-yl)methyl]-3,3-dimethylpiperazine-2,5-dione
CID 64878842
3-[(5-bromothiophen-2-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64689131
3,3-dimethyl-1-[(6-methyl-2-pyridinyl)methyl]piperazine-2,6-dione
CID 79260717
3,3-dimethyl-1-(pyridin-3-ylmethyl)piperazine-2,6-dione
CID 66069619
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,3-dimethylpiperazine-2,6-dione
CID 66067119
1-[(5-bromothiophen-2-yl)methyl]-6,6-diethylpiperazine-2,5-dione
CID 64879728
4-[(5-bromothiophen-2-yl)methyl]-1-methylpiperazin-2-one
CID 64694976
2-[(5-bromothiophen-2-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 103979625
1-(3,3-dimethylbutyl)-3,3-dimethylpiperazine-2,6-dione
CID 66069806
3-chloro-4-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]benzonitrile
CID 102669763

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-3,3-dimethylpiperazine-2,6-dione?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-3,3-dimethylpiperazine-2,6-dione (CID 66068846) is 1-[(5-bromothiophen-2-yl)methyl]-3,3-dimethylpiperazine-2,6-dione.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-3,3-dimethylpiperazine-2,6-dione?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-3,3-dimethylpiperazine-2,6-dione is CC1(C)NCC(=O)N(Cc2ccc(Br)s2)C1=O.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-3,3-dimethylpiperazine-2,6-dione?
The InChIKey is UORMPPDOVNWICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O2S/c1-11(2)10(16)14(9(15)5-13-11)6-7-3-4-8(12)17-7/h3-4,13H,5-6H2,1-2H3.
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-3,3-dimethylpiperazine-2,6-dione?
1-[(5-bromothiophen-2-yl)methyl]-3,3-dimethylpiperazine-2,6-dione has a molecular weight of 317.21 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methyl]-3,3-dimethylpiperazine-2,6-dione is sourced from PubChem (CID 66068846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).