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

C12H17BrN2OS — CID 116874110

IUPAC3-[3-(4-bromothiophen-2-yl)oxetan-3-yl]-1-methylpiperazine
SMILESCN1CCNC(C2(c3cc(Br)cs3)COC2)C1
InChIInChI=1S/C12H17BrN2OS/c1-15-3-2-14-10(5-15)12(7-16-8-12)11-4-9(13)6-17-11/h4,6,10,14H,2-3,5,7-8H2,1H3
InChIKeyLOPQKBXNVBOWFX-UHFFFAOYSA-N
MW317.25 g/mol
LogP1.68
Rot. Bonds2

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

3-[3-(4-bromothiophen-2-yl)oxetan-3-yl]-1-methylpiperazine (PubChem CID 116874110) has the molecular formula C12H17BrN2OS and a molecular weight of 317.25 g/mol. Its IUPAC name is 3-[3-(4-bromothiophen-2-yl)oxetan-3-yl]-1-methylpiperazine.

Molecular Properties

Compound Name3-[3-(4-bromothiophen-2-yl)oxetan-3-yl]-1-methylpiperazine
PubChem CID116874110
Molecular FormulaC12H17BrN2OS
Molecular Weight317.25 g/mol
Exact Mass316.02
IUPAC Name3-[3-(4-bromothiophen-2-yl)oxetan-3-yl]-1-methylpiperazine
SMILESCN1CCNC(C2(c3cc(Br)cs3)COC2)C1
InChIInChI=1S/C12H17BrN2OS/c1-15-3-2-14-10(5-15)12(7-16-8-12)11-4-9(13)6-17-11/h4,6,10,14H,2-3,5,7-8H2,1H3
InChIKeyLOPQKBXNVBOWFX-UHFFFAOYSA-N
XLogP1.68
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
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 3-[3-(4-bromothiophen-2-yl)oxetan-3-yl]-1-methylpiperazine?
The IUPAC name of 3-[3-(4-bromothiophen-2-yl)oxetan-3-yl]-1-methylpiperazine (CID 116874110) is 3-[3-(4-bromothiophen-2-yl)oxetan-3-yl]-1-methylpiperazine.
What is the SMILES notation for 3-[3-(4-bromothiophen-2-yl)oxetan-3-yl]-1-methylpiperazine?
The canonical SMILES for 3-[3-(4-bromothiophen-2-yl)oxetan-3-yl]-1-methylpiperazine is CN1CCNC(C2(c3cc(Br)cs3)COC2)C1.
What is the InChIKey of 3-[3-(4-bromothiophen-2-yl)oxetan-3-yl]-1-methylpiperazine?
The InChIKey is LOPQKBXNVBOWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2OS/c1-15-3-2-14-10(5-15)12(7-16-8-12)11-4-9(13)6-17-11/h4,6,10,14H,2-3,5,7-8H2,1H3.
What are the key properties of 3-[3-(4-bromothiophen-2-yl)oxetan-3-yl]-1-methylpiperazine?
3-[3-(4-bromothiophen-2-yl)oxetan-3-yl]-1-methylpiperazine has a molecular weight of 317.25 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-bromothiophen-2-yl)oxetan-3-yl]-1-methylpiperazine is sourced from PubChem (CID 116874110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).