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

C11H16BrN2OS+ — CID 6935482

IUPAC1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]ethanone
SMILESCC(=O)N1CC[NH+](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/p+1
InChIKeyDJIREERJIYHRHW-UHFFFAOYSA-O
MW304.23 g/mol
LogP0.76
Rot. Bonds2

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

1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]ethanone (PubChem CID 6935482) has the molecular formula C11H16BrN2OS+ and a molecular weight of 304.23 g/mol. Its IUPAC name is 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]ethanone
PubChem CID6935482
Molecular FormulaC11H16BrN2OS+
Molecular Weight304.23 g/mol
Exact Mass303.02
IUPAC Name1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]ethanone
SMILESCC(=O)N1CC[NH+](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/p+1
InChIKeyDJIREERJIYHRHW-UHFFFAOYSA-O
XLogP0.76
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-(2,4-difluorophenyl)methanone
CID 8624052
[(2S)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-3-methyl-1-oxobutan-2-yl]urea
CID 9184645
1-[(5-bromothiophen-2-yl)methyl]-4-ethylpiperazine-1,4-diium
CID 6939403
[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-(3-nitrophenyl)methanone
CID 8624028
(2R)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide
CID 8618061
(2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9258870
2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]pyrimidine
CID 6937329
methyl N-[(2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]propanoyl]carbamate
CID 8618234
[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-ylidene]methanediamine
CID 8007592
1-[(3R,4R)-4-[(5-bromothiophen-2-yl)methylamino]-3-methylpiperidin-1-yl]ethanone
CID 97093544
1-acetyl-N-[2-(5-bromothiophen-2-yl)ethyl]piperidine-4-carboxamide
CID 18154851
1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 6943021

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]ethanone?
The IUPAC name of 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]ethanone (CID 6935482) is 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]ethanone?
The canonical SMILES for 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]ethanone is CC(=O)N1CC[NH+](Cc2ccc(Br)s2)CC1.
What is the InChIKey of 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]ethanone?
The InChIKey is DJIREERJIYHRHW-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]ethanone?
1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]ethanone has a molecular weight of 304.23 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]ethanone is sourced from PubChem (CID 6935482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).