1-benzyl-4-[(5-bromothiophen-2-yl)methyl]piperazine

C16H19BrN2S — CID 1068042

IUPAC1-benzyl-4-[(5-bromothiophen-2-yl)methyl]piperazine
SMILESBrc1ccc(CN2CCN(Cc3ccccc3)CC2)s1
InChIInChI=1S/C16H19BrN2S/c17-16-7-6-15(20-16)13-19-10-8-18(9-11-19)12-14-4-2-1-3-5-14/h1-7H,8-13H2
InChIKeyHSQPEJJIPPWSKG-UHFFFAOYSA-N
MW351.31 g/mol
LogP3.83
Rot. Bonds4

About 1-benzyl-4-[(5-bromothiophen-2-yl)methyl]piperazine

1-benzyl-4-[(5-bromothiophen-2-yl)methyl]piperazine (PubChem CID 1068042) has the molecular formula C16H19BrN2S and a molecular weight of 351.31 g/mol. Its IUPAC name is 1-benzyl-4-[(5-bromothiophen-2-yl)methyl]piperazine.

Molecular Properties

Compound Name1-benzyl-4-[(5-bromothiophen-2-yl)methyl]piperazine
PubChem CID1068042
Molecular FormulaC16H19BrN2S
Molecular Weight351.31 g/mol
Exact Mass350.05
IUPAC Name1-benzyl-4-[(5-bromothiophen-2-yl)methyl]piperazine
SMILESBrc1ccc(CN2CCN(Cc3ccccc3)CC2)s1
InChIInChI=1S/C16H19BrN2S/c17-16-7-6-15(20-16)13-19-10-8-18(9-11-19)12-14-4-2-1-3-5-14/h1-7H,8-13H2
InChIKeyHSQPEJJIPPWSKG-UHFFFAOYSA-N
XLogP3.83
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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CID 20546719
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CID 168280931
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CID 6886351
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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(5-bromothiophen-2-yl)methyl]piperazine?
The IUPAC name of 1-benzyl-4-[(5-bromothiophen-2-yl)methyl]piperazine (CID 1068042) is 1-benzyl-4-[(5-bromothiophen-2-yl)methyl]piperazine.
What is the SMILES notation for 1-benzyl-4-[(5-bromothiophen-2-yl)methyl]piperazine?
The canonical SMILES for 1-benzyl-4-[(5-bromothiophen-2-yl)methyl]piperazine is Brc1ccc(CN2CCN(Cc3ccccc3)CC2)s1.
What is the InChIKey of 1-benzyl-4-[(5-bromothiophen-2-yl)methyl]piperazine?
The InChIKey is HSQPEJJIPPWSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2S/c17-16-7-6-15(20-16)13-19-10-8-18(9-11-19)12-14-4-2-1-3-5-14/h1-7H,8-13H2.
What are the key properties of 1-benzyl-4-[(5-bromothiophen-2-yl)methyl]piperazine?
1-benzyl-4-[(5-bromothiophen-2-yl)methyl]piperazine has a molecular weight of 351.31 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(5-bromothiophen-2-yl)methyl]piperazine is sourced from PubChem (CID 1068042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).