3-[[3-(5-bromothiophen-2-yl)oxetan-3-yl]methyl]-1-methylpiperazine

C13H19BrN2OS — CID 116874159

IUPAC3-[[3-(5-bromothiophen-2-yl)oxetan-3-yl]methyl]-1-methylpiperazine
SMILESCN1CCNC(CC2(c3ccc(Br)s3)COC2)C1
InChIInChI=1S/C13H19BrN2OS/c1-16-5-4-15-10(7-16)6-13(8-17-9-13)11-2-3-12(14)18-11/h2-3,10,15H,4-9H2,1H3
InChIKeyGVLVCGWNWRQHKS-UHFFFAOYSA-N
MW331.28 g/mol
LogP2.07
Rot. Bonds3

About 3-[[3-(5-bromothiophen-2-yl)oxetan-3-yl]methyl]-1-methylpiperazine

3-[[3-(5-bromothiophen-2-yl)oxetan-3-yl]methyl]-1-methylpiperazine (PubChem CID 116874159) has the molecular formula C13H19BrN2OS and a molecular weight of 331.28 g/mol. Its IUPAC name is 3-[[3-(5-bromothiophen-2-yl)oxetan-3-yl]methyl]-1-methylpiperazine.

Molecular Properties

Compound Name3-[[3-(5-bromothiophen-2-yl)oxetan-3-yl]methyl]-1-methylpiperazine
PubChem CID116874159
Molecular FormulaC13H19BrN2OS
Molecular Weight331.28 g/mol
Exact Mass330.04
IUPAC Name3-[[3-(5-bromothiophen-2-yl)oxetan-3-yl]methyl]-1-methylpiperazine
SMILESCN1CCNC(CC2(c3ccc(Br)s3)COC2)C1
InChIInChI=1S/C13H19BrN2OS/c1-16-5-4-15-10(7-16)6-13(8-17-9-13)11-2-3-12(14)18-11/h2-3,10,15H,4-9H2,1H3
InChIKeyGVLVCGWNWRQHKS-UHFFFAOYSA-N
XLogP2.07
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(5-bromothiophen-2-yl)oxetan-3-yl]ethanethiol
CID 116872542
methyl 2-[3-(5-bromothiophen-2-yl)oxetan-3-yl]acetate
CID 116873442
3-ethyl-1-methylpiperazine;hydrochloride
CID 138111979
3-[3-(4-bromothiophen-2-yl)oxetan-3-yl]-1-methylpiperazine
CID 116874110
3-(5-bromothiophen-2-yl)oxetan-3-amine
CID 116872629
N-[(4-bromophenyl)methyl]-1-(4-methylpiperazin-2-yl)methanamine
CID 115238651
1-methyl-3-(propylsulfonylmethyl)piperazine
CID 117037219
(3R)-3-(fluoromethyl)-1-methylpiperazine
CID 67523011
N-[(4-bromothiophen-2-yl)methyl]-2-(4-methylpiperazin-2-yl)ethanamine
CID 115239419
4-(5-bromothiophen-2-yl)-2-(4-methylpiperazin-2-yl)pyrimidine
CID 116901866
1-(5-methylfuran-2-yl)-2-(4-methylpiperazin-2-yl)ethanamine
CID 116941714
1-methyl-3-(1H-pyrrol-3-ylmethyl)piperazine
CID 116928127

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(5-bromothiophen-2-yl)oxetan-3-yl]methyl]-1-methylpiperazine?
The IUPAC name of 3-[[3-(5-bromothiophen-2-yl)oxetan-3-yl]methyl]-1-methylpiperazine (CID 116874159) is 3-[[3-(5-bromothiophen-2-yl)oxetan-3-yl]methyl]-1-methylpiperazine.
What is the SMILES notation for 3-[[3-(5-bromothiophen-2-yl)oxetan-3-yl]methyl]-1-methylpiperazine?
The canonical SMILES for 3-[[3-(5-bromothiophen-2-yl)oxetan-3-yl]methyl]-1-methylpiperazine is CN1CCNC(CC2(c3ccc(Br)s3)COC2)C1.
What is the InChIKey of 3-[[3-(5-bromothiophen-2-yl)oxetan-3-yl]methyl]-1-methylpiperazine?
The InChIKey is GVLVCGWNWRQHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2OS/c1-16-5-4-15-10(7-16)6-13(8-17-9-13)11-2-3-12(14)18-11/h2-3,10,15H,4-9H2,1H3.
What are the key properties of 3-[[3-(5-bromothiophen-2-yl)oxetan-3-yl]methyl]-1-methylpiperazine?
3-[[3-(5-bromothiophen-2-yl)oxetan-3-yl]methyl]-1-methylpiperazine has a molecular weight of 331.28 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(5-bromothiophen-2-yl)oxetan-3-yl]methyl]-1-methylpiperazine is sourced from PubChem (CID 116874159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).