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

C12H19BrClN3OS — CID 120703333

IUPAC1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
SMILESCNCC(=O)N1CCN(Cc2ccc(Br)s2)CC1.Cl
InChIInChI=1S/C12H18BrN3OS.ClH/c1-14-8-12(17)16-6-4-15(5-7-16)9-10-2-3-11(13)18-10;/h2-3,14H,4-9H2,1H3;1H
InChIKeyZDYFEMZQWBKPKK-UHFFFAOYSA-N
MW368.73 g/mol
LogP1.80
Rot. Bonds4

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

1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride (PubChem CID 120703333) has the molecular formula C12H19BrClN3OS and a molecular weight of 368.73 g/mol. Its IUPAC name is 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
PubChem CID120703333
Molecular FormulaC12H19BrClN3OS
Molecular Weight368.73 g/mol
Exact Mass367.01
IUPAC Name1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
SMILESCNCC(=O)N1CCN(Cc2ccc(Br)s2)CC1.Cl
InChIInChI=1S/C12H18BrN3OS.ClH/c1-14-8-12(17)16-6-4-15(5-7-16)9-10-2-3-11(13)18-10;/h2-3,14H,4-9H2,1H3;1H
InChIKeyZDYFEMZQWBKPKK-UHFFFAOYSA-N
XLogP1.80
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.73
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-phenylbutan-1-one
CID 55359604
1-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120703611
(1-aminocyclohexyl)-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone
CID 119832814
N-[2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide
CID 55606435
1-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120703642
2-methylpropyl 4-[(5-bromothiophen-2-yl)methyl]piperazine-1-carboxylate
CID 55361410
N-[(2S)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 9100133
N-[(2R)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 9100137
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 51177010
1-[(5-bromothiophen-2-yl)methyl]-N-methylpiperidine-4-carboxamide
CID 48542178
1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone
CID 17457412
3-(2-bromophenyl)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]propan-1-one
CID 112838759

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride?
The IUPAC name of 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride (CID 120703333) is 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride.
What is the SMILES notation for 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride?
The canonical SMILES for 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride is CNCC(=O)N1CCN(Cc2ccc(Br)s2)CC1.Cl.
What is the InChIKey of 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride?
The InChIKey is ZDYFEMZQWBKPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3OS.ClH/c1-14-8-12(17)16-6-4-15(5-7-16)9-10-2-3-11(13)18-10;/h2-3,14H,4-9H2,1H3;1H.
What are the key properties of 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride?
1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride has a molecular weight of 368.73 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride is sourced from PubChem (CID 120703333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).