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

C15H21BrN2O2S — CID 64887113

IUPAC1-[(3-bromothiophen-2-yl)methyl]-3,3,6-triethylpiperazine-2,5-dione
SMILESCCC1C(=O)NC(CC)(CC)C(=O)N1Cc1sccc1Br
InChIInChI=1S/C15H21BrN2O2S/c1-4-11-13(19)17-15(5-2,6-3)14(20)18(11)9-12-10(16)7-8-21-12/h7-8,11H,4-6,9H2,1-3H3,(H,17,19)
InChIKeyWWFZFAUHVWZJSP-UHFFFAOYSA-N
MW373.32 g/mol
LogP3.31
Rot. Bonds5

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

1-[(3-bromothiophen-2-yl)methyl]-3,3,6-triethylpiperazine-2,5-dione (PubChem CID 64887113) has the molecular formula C15H21BrN2O2S and a molecular weight of 373.32 g/mol. Its IUPAC name is 1-[(3-bromothiophen-2-yl)methyl]-3,3,6-triethylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[(3-bromothiophen-2-yl)methyl]-3,3,6-triethylpiperazine-2,5-dione
PubChem CID64887113
Molecular FormulaC15H21BrN2O2S
Molecular Weight373.32 g/mol
Exact Mass372.05
IUPAC Name1-[(3-bromothiophen-2-yl)methyl]-3,3,6-triethylpiperazine-2,5-dione
SMILESCCC1C(=O)NC(CC)(CC)C(=O)N1Cc1sccc1Br
InChIInChI=1S/C15H21BrN2O2S/c1-4-11-13(19)17-15(5-2,6-3)14(20)18(11)9-12-10(16)7-8-21-12/h7-8,11H,4-6,9H2,1-3H3,(H,17,19)
InChIKeyWWFZFAUHVWZJSP-UHFFFAOYSA-N
XLogP3.31
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]-3,3,6-triethylpiperazine-2,5-dione?
The IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]-3,3,6-triethylpiperazine-2,5-dione (CID 64887113) is 1-[(3-bromothiophen-2-yl)methyl]-3,3,6-triethylpiperazine-2,5-dione.
What is the SMILES notation for 1-[(3-bromothiophen-2-yl)methyl]-3,3,6-triethylpiperazine-2,5-dione?
The canonical SMILES for 1-[(3-bromothiophen-2-yl)methyl]-3,3,6-triethylpiperazine-2,5-dione is CCC1C(=O)NC(CC)(CC)C(=O)N1Cc1sccc1Br.
What is the InChIKey of 1-[(3-bromothiophen-2-yl)methyl]-3,3,6-triethylpiperazine-2,5-dione?
The InChIKey is WWFZFAUHVWZJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2S/c1-4-11-13(19)17-15(5-2,6-3)14(20)18(11)9-12-10(16)7-8-21-12/h7-8,11H,4-6,9H2,1-3H3,(H,17,19).
What are the key properties of 1-[(3-bromothiophen-2-yl)methyl]-3,3,6-triethylpiperazine-2,5-dione?
1-[(3-bromothiophen-2-yl)methyl]-3,3,6-triethylpiperazine-2,5-dione has a molecular weight of 373.32 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromothiophen-2-yl)methyl]-3,3,6-triethylpiperazine-2,5-dione is sourced from PubChem (CID 64887113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).