1-[(4-bromothiophen-2-yl)methyl]-3,3-dimethylpiperazine-2,5-dione

C11H13BrN2O2S — CID 64880927

IUPAC1-[(4-bromothiophen-2-yl)methyl]-3,3-dimethylpiperazine-2,5-dione
SMILESCC1(C)NC(=O)CN(Cc2cc(Br)cs2)C1=O
InChIInChI=1S/C11H13BrN2O2S/c1-11(2)10(16)14(5-9(15)13-11)4-8-3-7(12)6-17-8/h3,6H,4-5H2,1-2H3,(H,13,15)
InChIKeyULFXTRZHUDFRPP-UHFFFAOYSA-N
MW317.21 g/mol
LogP1.75
Rot. Bonds2

About 1-[(4-bromothiophen-2-yl)methyl]-3,3-dimethylpiperazine-2,5-dione

1-[(4-bromothiophen-2-yl)methyl]-3,3-dimethylpiperazine-2,5-dione (PubChem CID 64880927) has the molecular formula C11H13BrN2O2S and a molecular weight of 317.21 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]-3,3-dimethylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]-3,3-dimethylpiperazine-2,5-dione
PubChem CID64880927
Molecular FormulaC11H13BrN2O2S
Molecular Weight317.21 g/mol
Exact Mass315.99
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]-3,3-dimethylpiperazine-2,5-dione
SMILESCC1(C)NC(=O)CN(Cc2cc(Br)cs2)C1=O
InChIInChI=1S/C11H13BrN2O2S/c1-11(2)10(16)14(5-9(15)13-11)4-8-3-7(12)6-17-8/h3,6H,4-5H2,1-2H3,(H,13,15)
InChIKeyULFXTRZHUDFRPP-UHFFFAOYSA-N
XLogP1.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
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 ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-3,3-dimethylpiperazine-2,5-dione?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-3,3-dimethylpiperazine-2,5-dione (CID 64880927) is 1-[(4-bromothiophen-2-yl)methyl]-3,3-dimethylpiperazine-2,5-dione.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]-3,3-dimethylpiperazine-2,5-dione?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]-3,3-dimethylpiperazine-2,5-dione is CC1(C)NC(=O)CN(Cc2cc(Br)cs2)C1=O.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]-3,3-dimethylpiperazine-2,5-dione?
The InChIKey is ULFXTRZHUDFRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O2S/c1-11(2)10(16)14(5-9(15)13-11)4-8-3-7(12)6-17-8/h3,6H,4-5H2,1-2H3,(H,13,15).
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]-3,3-dimethylpiperazine-2,5-dione?
1-[(4-bromothiophen-2-yl)methyl]-3,3-dimethylpiperazine-2,5-dione has a molecular weight of 317.21 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromothiophen-2-yl)methyl]-3,3-dimethylpiperazine-2,5-dione is sourced from PubChem (CID 64880927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).