1-[(5-bromothiophen-3-yl)methyl]-2,5-diethylpiperazine

C13H21BrN2S — CID 64978692

IUPAC1-[(5-bromothiophen-3-yl)methyl]-2,5-diethylpiperazine
SMILESCCC1CN(Cc2csc(Br)c2)C(CC)CN1
InChIInChI=1S/C13H21BrN2S/c1-3-11-8-16(12(4-2)6-15-11)7-10-5-13(14)17-9-10/h5,9,11-12,15H,3-4,6-8H2,1-2H3
InChIKeyOMFYSWCCSYJGBD-UHFFFAOYSA-N
MW317.30 g/mol
LogP3.47
Rot. Bonds4

About 1-[(5-bromothiophen-3-yl)methyl]-2,5-diethylpiperazine

1-[(5-bromothiophen-3-yl)methyl]-2,5-diethylpiperazine (PubChem CID 64978692) has the molecular formula C13H21BrN2S and a molecular weight of 317.30 g/mol. Its IUPAC name is 1-[(5-bromothiophen-3-yl)methyl]-2,5-diethylpiperazine.

Molecular Properties

Compound Name1-[(5-bromothiophen-3-yl)methyl]-2,5-diethylpiperazine
PubChem CID64978692
Molecular FormulaC13H21BrN2S
Molecular Weight317.30 g/mol
Exact Mass316.06
IUPAC Name1-[(5-bromothiophen-3-yl)methyl]-2,5-diethylpiperazine
SMILESCCC1CN(Cc2csc(Br)c2)C(CC)CN1
InChIInChI=1S/C13H21BrN2S/c1-3-11-8-16(12(4-2)6-15-11)7-10-5-13(14)17-9-10/h5,9,11-12,15H,3-4,6-8H2,1-2H3
InChIKeyOMFYSWCCSYJGBD-UHFFFAOYSA-N
XLogP3.47
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-3-yl)methyl]-2,5-diethylpiperazine?
The IUPAC name of 1-[(5-bromothiophen-3-yl)methyl]-2,5-diethylpiperazine (CID 64978692) is 1-[(5-bromothiophen-3-yl)methyl]-2,5-diethylpiperazine.
What is the SMILES notation for 1-[(5-bromothiophen-3-yl)methyl]-2,5-diethylpiperazine?
The canonical SMILES for 1-[(5-bromothiophen-3-yl)methyl]-2,5-diethylpiperazine is CCC1CN(Cc2csc(Br)c2)C(CC)CN1.
What is the InChIKey of 1-[(5-bromothiophen-3-yl)methyl]-2,5-diethylpiperazine?
The InChIKey is OMFYSWCCSYJGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2S/c1-3-11-8-16(12(4-2)6-15-11)7-10-5-13(14)17-9-10/h5,9,11-12,15H,3-4,6-8H2,1-2H3.
What are the key properties of 1-[(5-bromothiophen-3-yl)methyl]-2,5-diethylpiperazine?
1-[(5-bromothiophen-3-yl)methyl]-2,5-diethylpiperazine has a molecular weight of 317.30 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-3-yl)methyl]-2,5-diethylpiperazine is sourced from PubChem (CID 64978692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).