7-(piperazine-1,4-diium-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C11H16N4OS+2 — CID 7131502

IUPAC7-(piperazine-1,4-diium-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(C[NH+]2CC[NH2+]CC2)nc2sccn12
InChIInChI=1S/C11H14N4OS/c16-10-7-9(8-14-3-1-12-2-4-14)13-11-15(10)5-6-17-11/h5-7,12H,1-4,8H2/p+2
InChIKeyAJUYJZMIDWFGQL-UHFFFAOYSA-P
MW252.34 g/mol
LogP-2.28
Rot. Bonds2

About 7-(piperazine-1,4-diium-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-(piperazine-1,4-diium-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 7131502) has the molecular formula C11H16N4OS+2 and a molecular weight of 252.34 g/mol. Its IUPAC name is 7-(piperazine-1,4-diium-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-(piperazine-1,4-diium-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID7131502
Molecular FormulaC11H16N4OS+2
Molecular Weight252.34 g/mol
Exact Mass252.10
IUPAC Name7-(piperazine-1,4-diium-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(C[NH+]2CC[NH2+]CC2)nc2sccn12
InChIInChI=1S/C11H14N4OS/c16-10-7-9(8-14-3-1-12-2-4-14)13-11-15(10)5-6-17-11/h5-7,12H,1-4,8H2/p+2
InChIKeyAJUYJZMIDWFGQL-UHFFFAOYSA-P
XLogP-2.28
TPSA55.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 5-2.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(piperazine-1,4-diium-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-(piperazine-1,4-diium-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 7131502) is 7-(piperazine-1,4-diium-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-(piperazine-1,4-diium-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-(piperazine-1,4-diium-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one is O=c1cc(C[NH+]2CC[NH2+]CC2)nc2sccn12.
What is the InChIKey of 7-(piperazine-1,4-diium-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is AJUYJZMIDWFGQL-UHFFFAOYSA-P. The full InChI is InChI=1S/C11H14N4OS/c16-10-7-9(8-14-3-1-12-2-4-14)13-11-15(10)5-6-17-11/h5-7,12H,1-4,8H2/p+2.
What are the key properties of 7-(piperazine-1,4-diium-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-(piperazine-1,4-diium-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 252.34 g/mol, XLogP of -2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(piperazine-1,4-diium-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 7131502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).