2-[3-(5-bromo-1-benzothiophen-3-yl)propyl]-1-(3-methoxy-2-pyridinyl)piperazine;hydrochloride

C21H25BrClN3OS — CID 67650689

IUPAC2-[3-(5-bromo-1-benzothiophen-3-yl)propyl]-1-(3-methoxy-2-pyridinyl)piperazine;hydrochloride
SMILESCOc1cccnc1N1CCNCC1CCCc1csc2ccc(Br)cc12.Cl
InChIInChI=1S/C21H24BrN3OS.ClH/c1-26-19-6-3-9-24-21(19)25-11-10-23-13-17(25)5-2-4-15-14-27-20-8-7-16(22)12-18(15)20;/h3,6-9,12,14,17,23H,2,4-5,10-11,13H2,1H3;1H
InChIKeyDFBULTSFEZFBOX-UHFFFAOYSA-N
MW482.88 g/mol
LogP5.29
Rot. Bonds6

About 2-[3-(5-bromo-1-benzothiophen-3-yl)propyl]-1-(3-methoxy-2-pyridinyl)piperazine;hydrochloride

2-[3-(5-bromo-1-benzothiophen-3-yl)propyl]-1-(3-methoxy-2-pyridinyl)piperazine;hydrochloride (PubChem CID 67650689) has the molecular formula C21H25BrClN3OS and a molecular weight of 482.88 g/mol. Its IUPAC name is 2-[3-(5-bromo-1-benzothiophen-3-yl)propyl]-1-(3-methoxy-2-pyridinyl)piperazine;hydrochloride.

Molecular Properties

Compound Name2-[3-(5-bromo-1-benzothiophen-3-yl)propyl]-1-(3-methoxy-2-pyridinyl)piperazine;hydrochloride
PubChem CID67650689
Molecular FormulaC21H25BrClN3OS
Molecular Weight482.88 g/mol
Exact Mass481.06
IUPAC Name2-[3-(5-bromo-1-benzothiophen-3-yl)propyl]-1-(3-methoxy-2-pyridinyl)piperazine;hydrochloride
SMILESCOc1cccnc1N1CCNCC1CCCc1csc2ccc(Br)cc12.Cl
InChIInChI=1S/C21H24BrN3OS.ClH/c1-26-19-6-3-9-24-21(19)25-11-10-23-13-17(25)5-2-4-15-14-27-20-8-7-16(22)12-18(15)20;/h3,6-9,12,14,17,23H,2,4-5,10-11,13H2,1H3;1H
InChIKeyDFBULTSFEZFBOX-UHFFFAOYSA-N
XLogP5.29
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.88
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-bromo-1-benzothiophen-3-yl)propyl]-1-(3-methoxy-2-pyridinyl)piperazine;hydrochloride?
The IUPAC name of 2-[3-(5-bromo-1-benzothiophen-3-yl)propyl]-1-(3-methoxy-2-pyridinyl)piperazine;hydrochloride (CID 67650689) is 2-[3-(5-bromo-1-benzothiophen-3-yl)propyl]-1-(3-methoxy-2-pyridinyl)piperazine;hydrochloride.
What is the SMILES notation for 2-[3-(5-bromo-1-benzothiophen-3-yl)propyl]-1-(3-methoxy-2-pyridinyl)piperazine;hydrochloride?
The canonical SMILES for 2-[3-(5-bromo-1-benzothiophen-3-yl)propyl]-1-(3-methoxy-2-pyridinyl)piperazine;hydrochloride is COc1cccnc1N1CCNCC1CCCc1csc2ccc(Br)cc12.Cl.
What is the InChIKey of 2-[3-(5-bromo-1-benzothiophen-3-yl)propyl]-1-(3-methoxy-2-pyridinyl)piperazine;hydrochloride?
The InChIKey is DFBULTSFEZFBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3OS.ClH/c1-26-19-6-3-9-24-21(19)25-11-10-23-13-17(25)5-2-4-15-14-27-20-8-7-16(22)12-18(15)20;/h3,6-9,12,14,17,23H,2,4-5,10-11,13H2,1H3;1H.
What are the key properties of 2-[3-(5-bromo-1-benzothiophen-3-yl)propyl]-1-(3-methoxy-2-pyridinyl)piperazine;hydrochloride?
2-[3-(5-bromo-1-benzothiophen-3-yl)propyl]-1-(3-methoxy-2-pyridinyl)piperazine;hydrochloride has a molecular weight of 482.88 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-bromo-1-benzothiophen-3-yl)propyl]-1-(3-methoxy-2-pyridinyl)piperazine;hydrochloride is sourced from PubChem (CID 67650689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).