1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]ethanone

C11H15BrN2OS — CID 743462

IUPAC1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C11H15BrN2OS/c1-9(15)14-6-4-13(5-7-14)8-10-2-3-11(12)16-10/h2-3H,4-8H2,1H3
InChIKeyDJIREERJIYHRHW-UHFFFAOYSA-N
MW303.22 g/mol
LogP2.17
Rot. Bonds2

About 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]ethanone

1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]ethanone (PubChem CID 743462) has the molecular formula C11H15BrN2OS and a molecular weight of 303.22 g/mol. Its IUPAC name is 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]ethanone
PubChem CID743462
Molecular FormulaC11H15BrN2OS
Molecular Weight303.22 g/mol
Exact Mass302.01
IUPAC Name1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C11H15BrN2OS/c1-9(15)14-6-4-13(5-7-14)8-10-2-3-11(12)16-10/h2-3H,4-8H2,1H3
InChIKeyDJIREERJIYHRHW-UHFFFAOYSA-N
XLogP2.17
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]ethanone (CID 743462) is 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(Cc2ccc(Br)s2)CC1.
What is the InChIKey of 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]ethanone?
The InChIKey is DJIREERJIYHRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2OS/c1-9(15)14-6-4-13(5-7-14)8-10-2-3-11(12)16-10/h2-3H,4-8H2,1H3.
What are the key properties of 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]ethanone?
1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]ethanone has a molecular weight of 303.22 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 743462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).