1-[[3-(4-bromothiophen-2-yl)oxetan-3-yl]methyl]piperazine

C12H17BrN2OS — CID 116873099

IUPAC1-[[3-(4-bromothiophen-2-yl)oxetan-3-yl]methyl]piperazine
SMILESBrc1csc(C2(CN3CCNCC3)COC2)c1
InChIInChI=1S/C12H17BrN2OS/c13-10-5-11(17-6-10)12(8-16-9-12)7-15-3-1-14-2-4-15/h5-6,14H,1-4,7-9H2
InChIKeyFKJLLONXBWQDRP-UHFFFAOYSA-N
MW317.25 g/mol
LogP1.68
Rot. Bonds3

About 1-[[3-(4-bromothiophen-2-yl)oxetan-3-yl]methyl]piperazine

1-[[3-(4-bromothiophen-2-yl)oxetan-3-yl]methyl]piperazine (PubChem CID 116873099) has the molecular formula C12H17BrN2OS and a molecular weight of 317.25 g/mol. Its IUPAC name is 1-[[3-(4-bromothiophen-2-yl)oxetan-3-yl]methyl]piperazine.

Molecular Properties

Compound Name1-[[3-(4-bromothiophen-2-yl)oxetan-3-yl]methyl]piperazine
PubChem CID116873099
Molecular FormulaC12H17BrN2OS
Molecular Weight317.25 g/mol
Exact Mass316.02
IUPAC Name1-[[3-(4-bromothiophen-2-yl)oxetan-3-yl]methyl]piperazine
SMILESBrc1csc(C2(CN3CCNCC3)COC2)c1
InChIInChI=1S/C12H17BrN2OS/c13-10-5-11(17-6-10)12(8-16-9-12)7-15-3-1-14-2-4-15/h5-6,14H,1-4,7-9H2
InChIKeyFKJLLONXBWQDRP-UHFFFAOYSA-N
XLogP1.68
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-bromothiophen-2-yl)oxetan-3-yl]methyl]piperazine?
The IUPAC name of 1-[[3-(4-bromothiophen-2-yl)oxetan-3-yl]methyl]piperazine (CID 116873099) is 1-[[3-(4-bromothiophen-2-yl)oxetan-3-yl]methyl]piperazine.
What is the SMILES notation for 1-[[3-(4-bromothiophen-2-yl)oxetan-3-yl]methyl]piperazine?
The canonical SMILES for 1-[[3-(4-bromothiophen-2-yl)oxetan-3-yl]methyl]piperazine is Brc1csc(C2(CN3CCNCC3)COC2)c1.
What is the InChIKey of 1-[[3-(4-bromothiophen-2-yl)oxetan-3-yl]methyl]piperazine?
The InChIKey is FKJLLONXBWQDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2OS/c13-10-5-11(17-6-10)12(8-16-9-12)7-15-3-1-14-2-4-15/h5-6,14H,1-4,7-9H2.
What are the key properties of 1-[[3-(4-bromothiophen-2-yl)oxetan-3-yl]methyl]piperazine?
1-[[3-(4-bromothiophen-2-yl)oxetan-3-yl]methyl]piperazine has a molecular weight of 317.25 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-bromothiophen-2-yl)oxetan-3-yl]methyl]piperazine is sourced from PubChem (CID 116873099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).