3-(5-bromothiophen-3-yl)-6-spiro[3.3]heptan-2-ylpiperazine-2,5-dione

C15H17BrN2O2S — CID 166273668

IUPAC3-(5-bromothiophen-3-yl)-6-spiro[3.3]heptan-2-ylpiperazine-2,5-dione
SMILESO=C1NC(C2CC3(CCC3)C2)C(=O)NC1c1csc(Br)c1
InChIInChI=1S/C15H17BrN2O2S/c16-10-4-8(7-21-10)11-13(19)18-12(14(20)17-11)9-5-15(6-9)2-1-3-15/h4,7,9,11-12H,1-3,5-6H2,(H,17,20)(H,18,19)
InChIKeyXPDDEEYBYCZCEJ-UHFFFAOYSA-N
MW369.28 g/mol
LogP2.75
Rot. Bonds2

About 3-(5-bromothiophen-3-yl)-6-spiro[3.3]heptan-2-ylpiperazine-2,5-dione

3-(5-bromothiophen-3-yl)-6-spiro[3.3]heptan-2-ylpiperazine-2,5-dione (PubChem CID 166273668) has the molecular formula C15H17BrN2O2S and a molecular weight of 369.28 g/mol. Its IUPAC name is 3-(5-bromothiophen-3-yl)-6-spiro[3.3]heptan-2-ylpiperazine-2,5-dione.

Molecular Properties

Compound Name3-(5-bromothiophen-3-yl)-6-spiro[3.3]heptan-2-ylpiperazine-2,5-dione
PubChem CID166273668
Molecular FormulaC15H17BrN2O2S
Molecular Weight369.28 g/mol
Exact Mass368.02
IUPAC Name3-(5-bromothiophen-3-yl)-6-spiro[3.3]heptan-2-ylpiperazine-2,5-dione
SMILESO=C1NC(C2CC3(CCC3)C2)C(=O)NC1c1csc(Br)c1
InChIInChI=1S/C15H17BrN2O2S/c16-10-4-8(7-21-10)11-13(19)18-12(14(20)17-11)9-5-15(6-9)2-1-3-15/h4,7,9,11-12H,1-3,5-6H2,(H,17,20)(H,18,19)
InChIKeyXPDDEEYBYCZCEJ-UHFFFAOYSA-N
XLogP2.75
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.28
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophen-3-yl)-6-spiro[3.3]heptan-2-ylpiperazine-2,5-dione?
The IUPAC name of 3-(5-bromothiophen-3-yl)-6-spiro[3.3]heptan-2-ylpiperazine-2,5-dione (CID 166273668) is 3-(5-bromothiophen-3-yl)-6-spiro[3.3]heptan-2-ylpiperazine-2,5-dione.
What is the SMILES notation for 3-(5-bromothiophen-3-yl)-6-spiro[3.3]heptan-2-ylpiperazine-2,5-dione?
The canonical SMILES for 3-(5-bromothiophen-3-yl)-6-spiro[3.3]heptan-2-ylpiperazine-2,5-dione is O=C1NC(C2CC3(CCC3)C2)C(=O)NC1c1csc(Br)c1.
What is the InChIKey of 3-(5-bromothiophen-3-yl)-6-spiro[3.3]heptan-2-ylpiperazine-2,5-dione?
The InChIKey is XPDDEEYBYCZCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2S/c16-10-4-8(7-21-10)11-13(19)18-12(14(20)17-11)9-5-15(6-9)2-1-3-15/h4,7,9,11-12H,1-3,5-6H2,(H,17,20)(H,18,19).
What are the key properties of 3-(5-bromothiophen-3-yl)-6-spiro[3.3]heptan-2-ylpiperazine-2,5-dione?
3-(5-bromothiophen-3-yl)-6-spiro[3.3]heptan-2-ylpiperazine-2,5-dione has a molecular weight of 369.28 g/mol, XLogP of 2.75, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-3-yl)-6-spiro[3.3]heptan-2-ylpiperazine-2,5-dione is sourced from PubChem (CID 166273668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).