1-[(4-bromothiophen-2-yl)methyl]-6-ethyl-3,6-dimethylpiperazine-2,5-dione

C13H17BrN2O2S — CID 64875485

IUPAC1-[(4-bromothiophen-2-yl)methyl]-6-ethyl-3,6-dimethylpiperazine-2,5-dione
SMILESCCC1(C)C(=O)NC(C)C(=O)N1Cc1cc(Br)cs1
InChIInChI=1S/C13H17BrN2O2S/c1-4-13(3)12(18)15-8(2)11(17)16(13)6-10-5-9(14)7-19-10/h5,7-8H,4,6H2,1-3H3,(H,15,18)
InChIKeyFWZRHYXDAWQBJE-UHFFFAOYSA-N
MW345.26 g/mol
LogP2.53
Rot. Bonds3

About 1-[(4-bromothiophen-2-yl)methyl]-6-ethyl-3,6-dimethylpiperazine-2,5-dione

1-[(4-bromothiophen-2-yl)methyl]-6-ethyl-3,6-dimethylpiperazine-2,5-dione (PubChem CID 64875485) has the molecular formula C13H17BrN2O2S and a molecular weight of 345.26 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]-6-ethyl-3,6-dimethylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]-6-ethyl-3,6-dimethylpiperazine-2,5-dione
PubChem CID64875485
Molecular FormulaC13H17BrN2O2S
Molecular Weight345.26 g/mol
Exact Mass344.02
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]-6-ethyl-3,6-dimethylpiperazine-2,5-dione
SMILESCCC1(C)C(=O)NC(C)C(=O)N1Cc1cc(Br)cs1
InChIInChI=1S/C13H17BrN2O2S/c1-4-13(3)12(18)15-8(2)11(17)16(13)6-10-5-9(14)7-19-10/h5,7-8H,4,6H2,1-3H3,(H,15,18)
InChIKeyFWZRHYXDAWQBJE-UHFFFAOYSA-N
XLogP2.53
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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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Related Compounds

6-ethyl-3,6-dimethyl-1-propylpiperazine-2,5-dione
CID 64874502
6-ethyl-6-methyl-3-propan-2-yl-1-(thiophen-2-ylmethyl)piperazine-2,5-dione
CID 64874006
1-[(2-chloro-5-fluorophenyl)methyl]-6-ethyl-3,6-dimethylpiperazine-2,5-dione
CID 102620817
1-[(2,3-difluorophenyl)methyl]-6-ethyl-3,6-dimethylpiperazine-2,5-dione
CID 64873317
6-ethyl-1-[(2-methoxyphenyl)methyl]-3,6-dimethylpiperazine-2,5-dione
CID 64874307
1-(cyclopentylmethyl)-6-ethyl-3,6-dimethylpiperazine-2,5-dione
CID 64873515
1-[(4-bromothiophen-2-yl)methyl]-6-methyl-3-(2-methylpropyl)piperazine-2,5-dione
CID 64901145
3-tert-butyl-6-ethyl-6-methyl-1-(thiophen-2-ylmethyl)piperazine-2,5-dione
CID 64901898
6-ethyl-6-methyl-3-propan-2-yl-1-(thiophen-3-ylmethyl)piperazine-2,5-dione
CID 64873826
3-bromo-1-[(4-bromothiophen-2-yl)methyl]-2,2-dimethylpyrrolidine
CID 130831781
6-ethyl-3,6-dimethyl-1-(3-methylsulfanylpropyl)piperazine-2,5-dione
CID 113474617
6,6-diethyl-3-methyl-1-(1,3-thiazol-5-ylmethyl)piperazine-2,5-dione
CID 112645008

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-6-ethyl-3,6-dimethylpiperazine-2,5-dione?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-6-ethyl-3,6-dimethylpiperazine-2,5-dione (CID 64875485) is 1-[(4-bromothiophen-2-yl)methyl]-6-ethyl-3,6-dimethylpiperazine-2,5-dione.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]-6-ethyl-3,6-dimethylpiperazine-2,5-dione?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]-6-ethyl-3,6-dimethylpiperazine-2,5-dione is CCC1(C)C(=O)NC(C)C(=O)N1Cc1cc(Br)cs1.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]-6-ethyl-3,6-dimethylpiperazine-2,5-dione?
The InChIKey is FWZRHYXDAWQBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2S/c1-4-13(3)12(18)15-8(2)11(17)16(13)6-10-5-9(14)7-19-10/h5,7-8H,4,6H2,1-3H3,(H,15,18).
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]-6-ethyl-3,6-dimethylpiperazine-2,5-dione?
1-[(4-bromothiophen-2-yl)methyl]-6-ethyl-3,6-dimethylpiperazine-2,5-dione has a molecular weight of 345.26 g/mol, XLogP of 2.53, 3 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]-6-ethyl-3,6-dimethylpiperazine-2,5-dione is sourced from PubChem (CID 64875485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).