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

C13H17N3OS — CID 2463832

IUPAC7-(azepan-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(CN2CCCCCC2)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
InChIKeyPABJUNGANLXHMX-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.13
Rot. Bonds2

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

7-(azepan-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 2463832) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 7-(azepan-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-(azepan-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID2463832
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name7-(azepan-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(CN2CCCCCC2)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
InChIKeyPABJUNGANLXHMX-UHFFFAOYSA-N
XLogP2.13
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(azepan-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-(azepan-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 2463832) is 7-(azepan-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-(azepan-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-(azepan-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one is O=c1cc(CN2CCCCCC2)nc2sccn12.
What is the InChIKey of 7-(azepan-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is PABJUNGANLXHMX-UHFFFAOYSA-N. 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.
What are the key properties of 7-(azepan-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-(azepan-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 263.37 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(azepan-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 2463832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).