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

C12H15BrN2O2S — CID 64875367

IUPAC1-[(4-bromothiophen-2-yl)methyl]-3,3,6-trimethylpiperazine-2,5-dione
SMILESCC1C(=O)NC(C)(C)C(=O)N1Cc1cc(Br)cs1
InChIInChI=1S/C12H15BrN2O2S/c1-7-10(16)14-12(2,3)11(17)15(7)5-9-4-8(13)6-18-9/h4,6-7H,5H2,1-3H3,(H,14,16)
InChIKeyHYYGQCPFKPZMOX-UHFFFAOYSA-N
MW331.24 g/mol
LogP2.14
Rot. Bonds2

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

1-[(4-bromothiophen-2-yl)methyl]-3,3,6-trimethylpiperazine-2,5-dione (PubChem CID 64875367) has the molecular formula C12H15BrN2O2S and a molecular weight of 331.24 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]-3,3,6-trimethylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]-3,3,6-trimethylpiperazine-2,5-dione
PubChem CID64875367
Molecular FormulaC12H15BrN2O2S
Molecular Weight331.24 g/mol
Exact Mass330.00
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]-3,3,6-trimethylpiperazine-2,5-dione
SMILESCC1C(=O)NC(C)(C)C(=O)N1Cc1cc(Br)cs1
InChIInChI=1S/C12H15BrN2O2S/c1-7-10(16)14-12(2,3)11(17)15(7)5-9-4-8(13)6-18-9/h4,6-7H,5H2,1-3H3,(H,14,16)
InChIKeyHYYGQCPFKPZMOX-UHFFFAOYSA-N
XLogP2.14
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 52.14
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]-3,3,6-trimethylpiperazine-2,5-dione?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-3,3,6-trimethylpiperazine-2,5-dione (CID 64875367) is 1-[(4-bromothiophen-2-yl)methyl]-3,3,6-trimethylpiperazine-2,5-dione.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]-3,3,6-trimethylpiperazine-2,5-dione?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]-3,3,6-trimethylpiperazine-2,5-dione is CC1C(=O)NC(C)(C)C(=O)N1Cc1cc(Br)cs1.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]-3,3,6-trimethylpiperazine-2,5-dione?
The InChIKey is HYYGQCPFKPZMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2S/c1-7-10(16)14-12(2,3)11(17)15(7)5-9-4-8(13)6-18-9/h4,6-7H,5H2,1-3H3,(H,14,16).
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]-3,3,6-trimethylpiperazine-2,5-dione?
1-[(4-bromothiophen-2-yl)methyl]-3,3,6-trimethylpiperazine-2,5-dione has a molecular weight of 331.24 g/mol, XLogP of 2.14, 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]-3,3,6-trimethylpiperazine-2,5-dione is sourced from PubChem (CID 64875367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).