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

C13H18N3OS+ — CID 2463831

IUPAC7-(azepan-1-ium-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(C[NH+]2CCCCCC2)nc2sccn12
InChIInChI=1S/C13H17N3OS/c17-12-9-11(14-13-16(12)7-8-18-13)10-15-5-3-1-2-4-6-15/h7-9H,1-6,10H2/p+1
InChIKeyPABJUNGANLXHMX-UHFFFAOYSA-O
MW264.37 g/mol
LogP0.71
Rot. Bonds2

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

7-(azepan-1-ium-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 2463831) has the molecular formula C13H18N3OS+ and a molecular weight of 264.37 g/mol. Its IUPAC name is 7-(azepan-1-ium-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-(azepan-1-ium-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID2463831
Molecular FormulaC13H18N3OS+
Molecular Weight264.37 g/mol
Exact Mass264.12
IUPAC Name7-(azepan-1-ium-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(C[NH+]2CCCCCC2)nc2sccn12
InChIInChI=1S/C13H17N3OS/c17-12-9-11(14-13-16(12)7-8-18-13)10-15-5-3-1-2-4-6-15/h7-9H,1-6,10H2/p+1
InChIKeyPABJUNGANLXHMX-UHFFFAOYSA-O
XLogP0.71
TPSA38.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(azepan-1-ium-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-(azepan-1-ium-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 2463831) is 7-(azepan-1-ium-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-(azepan-1-ium-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-(azepan-1-ium-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one is O=c1cc(C[NH+]2CCCCCC2)nc2sccn12.
What is the InChIKey of 7-(azepan-1-ium-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is PABJUNGANLXHMX-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H17N3OS/c17-12-9-11(14-13-16(12)7-8-18-13)10-15-5-3-1-2-4-6-15/h7-9H,1-6,10H2/p+1.
What are the key properties of 7-(azepan-1-ium-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-(azepan-1-ium-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 264.37 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(azepan-1-ium-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 2463831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).