1-[(5-bromo-1-benzothiophen-3-yl)methyl]piperazine

C13H15BrN2S — CID 117174683

IUPAC1-[(5-bromo-1-benzothiophen-3-yl)methyl]piperazine
SMILESBrc1ccc2scc(CN3CCNCC3)c2c1
InChIInChI=1S/C13H15BrN2S/c14-11-1-2-13-12(7-11)10(9-17-13)8-16-5-3-15-4-6-16/h1-2,7,9,15H,3-6,8H2
InChIKeyMCNVYDVJIWMIPE-UHFFFAOYSA-N
MW311.25 g/mol
LogP3.07
Rot. Bonds2

About 1-[(5-bromo-1-benzothiophen-3-yl)methyl]piperazine

1-[(5-bromo-1-benzothiophen-3-yl)methyl]piperazine (PubChem CID 117174683) has the molecular formula C13H15BrN2S and a molecular weight of 311.25 g/mol. Its IUPAC name is 1-[(5-bromo-1-benzothiophen-3-yl)methyl]piperazine.

Molecular Properties

Compound Name1-[(5-bromo-1-benzothiophen-3-yl)methyl]piperazine
PubChem CID117174683
Molecular FormulaC13H15BrN2S
Molecular Weight311.25 g/mol
Exact Mass310.01
IUPAC Name1-[(5-bromo-1-benzothiophen-3-yl)methyl]piperazine
SMILESBrc1ccc2scc(CN3CCNCC3)c2c1
InChIInChI=1S/C13H15BrN2S/c14-11-1-2-13-12(7-11)10(9-17-13)8-16-5-3-15-4-6-16/h1-2,7,9,15H,3-6,8H2
InChIKeyMCNVYDVJIWMIPE-UHFFFAOYSA-N
XLogP3.07
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(6-bromo-1-benzothiophen-3-yl)methyl]pyrrolidine
CID 117178039
4-[(6-bromo-1-benzothiophen-3-yl)methyl]morpholine
CID 117178058
5-bromo-3-ethyl-1-benzothiophene
CID 11708535
1-[(5-bromo-2-methoxyphenyl)methyl]piperazine;hydrochloride
CID 119903802
1-[(6-bromo-1-benzothiophen-2-yl)methyl]piperazine
CID 82667803
5-bromo-3-prop-2-enyl-1-benzothiophene
CID 154710400
5-bromo-1-benzothiophene;1-[(3-bromophenyl)methyl]piperazine
CID 174945955
4-[(5-methyl-1-benzothiophen-3-yl)methyl]morpholine
CID 117185055
1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 120834329
(5-bromo-1-benzothiophen-3-yl)methyl-(2-hydroxyethyl)-methylazanium
CID 6947090
1-[(5-bromo-2-methoxyphenyl)methyl]-1,4-diazepane;hydrochloride
CID 119906075
1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane;hydrochloride
CID 120834328

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-1-benzothiophen-3-yl)methyl]piperazine?
The IUPAC name of 1-[(5-bromo-1-benzothiophen-3-yl)methyl]piperazine (CID 117174683) is 1-[(5-bromo-1-benzothiophen-3-yl)methyl]piperazine.
What is the SMILES notation for 1-[(5-bromo-1-benzothiophen-3-yl)methyl]piperazine?
The canonical SMILES for 1-[(5-bromo-1-benzothiophen-3-yl)methyl]piperazine is Brc1ccc2scc(CN3CCNCC3)c2c1.
What is the InChIKey of 1-[(5-bromo-1-benzothiophen-3-yl)methyl]piperazine?
The InChIKey is MCNVYDVJIWMIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2S/c14-11-1-2-13-12(7-11)10(9-17-13)8-16-5-3-15-4-6-16/h1-2,7,9,15H,3-6,8H2.
What are the key properties of 1-[(5-bromo-1-benzothiophen-3-yl)methyl]piperazine?
1-[(5-bromo-1-benzothiophen-3-yl)methyl]piperazine has a molecular weight of 311.25 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-1-benzothiophen-3-yl)methyl]piperazine is sourced from PubChem (CID 117174683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).