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

C13H17BrN2O2S — CID 64883318

IUPAC1-[(4-bromothiophen-2-yl)methyl]-3,3-diethylpiperazine-2,5-dione
SMILESCCC1(CC)NC(=O)CN(Cc2cc(Br)cs2)C1=O
InChIInChI=1S/C13H17BrN2O2S/c1-3-13(4-2)12(18)16(7-11(17)15-13)6-10-5-9(14)8-19-10/h5,8H,3-4,6-7H2,1-2H3,(H,15,17)
InChIKeyPTHSDFIGNLGUMF-UHFFFAOYSA-N
MW345.26 g/mol
LogP2.53
Rot. Bonds4

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

1-[(4-bromothiophen-2-yl)methyl]-3,3-diethylpiperazine-2,5-dione (PubChem CID 64883318) has the molecular formula C13H17BrN2O2S and a molecular weight of 345.26 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]-3,3-diethylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]-3,3-diethylpiperazine-2,5-dione
PubChem CID64883318
Molecular FormulaC13H17BrN2O2S
Molecular Weight345.26 g/mol
Exact Mass344.02
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]-3,3-diethylpiperazine-2,5-dione
SMILESCCC1(CC)NC(=O)CN(Cc2cc(Br)cs2)C1=O
InChIInChI=1S/C13H17BrN2O2S/c1-3-13(4-2)12(18)16(7-11(17)15-13)6-10-5-9(14)8-19-10/h5,8H,3-4,6-7H2,1-2H3,(H,15,17)
InChIKeyPTHSDFIGNLGUMF-UHFFFAOYSA-N
XLogP2.53
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.26
LogP ≤ 52.53
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-diethylpiperazine-2,5-dione?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-3,3-diethylpiperazine-2,5-dione (CID 64883318) is 1-[(4-bromothiophen-2-yl)methyl]-3,3-diethylpiperazine-2,5-dione.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]-3,3-diethylpiperazine-2,5-dione?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]-3,3-diethylpiperazine-2,5-dione is CCC1(CC)NC(=O)CN(Cc2cc(Br)cs2)C1=O.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]-3,3-diethylpiperazine-2,5-dione?
The InChIKey is PTHSDFIGNLGUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2S/c1-3-13(4-2)12(18)16(7-11(17)15-13)6-10-5-9(14)8-19-10/h5,8H,3-4,6-7H2,1-2H3,(H,15,17).
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]-3,3-diethylpiperazine-2,5-dione?
1-[(4-bromothiophen-2-yl)methyl]-3,3-diethylpiperazine-2,5-dione has a molecular weight of 345.26 g/mol, XLogP of 2.53, 4 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-diethylpiperazine-2,5-dione is sourced from PubChem (CID 64883318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).