7-(piperidin-1-ium-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C12H16N3OS+ — CID 2122912

IUPAC7-(piperidin-1-ium-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(C[NH+]2CCCCC2)nc2sccn12
InChIInChI=1S/C12H15N3OS/c16-11-8-10(9-14-4-2-1-3-5-14)13-12-15(11)6-7-17-12/h6-8H,1-5,9H2/p+1
InChIKeyLIOIAZUHAQPQRB-UHFFFAOYSA-O
MW250.35 g/mol
LogP0.32
Rot. Bonds2

About 7-(piperidin-1-ium-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-(piperidin-1-ium-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 2122912) has the molecular formula C12H16N3OS+ and a molecular weight of 250.35 g/mol. Its IUPAC name is 7-(piperidin-1-ium-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-(piperidin-1-ium-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID2122912
Molecular FormulaC12H16N3OS+
Molecular Weight250.35 g/mol
Exact Mass250.10
IUPAC Name7-(piperidin-1-ium-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(C[NH+]2CCCCC2)nc2sccn12
InChIInChI=1S/C12H15N3OS/c16-11-8-10(9-14-4-2-1-3-5-14)13-12-15(11)6-7-17-12/h6-8H,1-5,9H2/p+1
InChIKeyLIOIAZUHAQPQRB-UHFFFAOYSA-O
XLogP0.32
TPSA38.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(piperidin-1-ium-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-(piperidin-1-ium-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 2122912) is 7-(piperidin-1-ium-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-(piperidin-1-ium-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-(piperidin-1-ium-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one is O=c1cc(C[NH+]2CCCCC2)nc2sccn12.
What is the InChIKey of 7-(piperidin-1-ium-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is LIOIAZUHAQPQRB-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H15N3OS/c16-11-8-10(9-14-4-2-1-3-5-14)13-12-15(11)6-7-17-12/h6-8H,1-5,9H2/p+1.
What are the key properties of 7-(piperidin-1-ium-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-(piperidin-1-ium-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 250.35 g/mol, XLogP of 0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(piperidin-1-ium-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 2122912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).