7-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C13H18N3OS+ — CID 2682127

IUPAC7-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESC[C@H]1CCC[NH+](Cc2cc(=O)n3ccsc3n2)C1
InChIInChI=1S/C13H17N3OS/c1-10-3-2-4-15(8-10)9-11-7-12(17)16-5-6-18-13(16)14-11/h5-7,10H,2-4,8-9H2,1H3/p+1/t10-/m0/s1
InChIKeyCCDJRWIOKZIJLB-JTQLQIEISA-O
MW264.37 g/mol
LogP0.57
Rot. Bonds2

About 7-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 2682127) has the molecular formula C13H18N3OS+ and a molecular weight of 264.37 g/mol. Its IUPAC name is 7-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID2682127
Molecular FormulaC13H18N3OS+
Molecular Weight264.37 g/mol
Exact Mass264.12
IUPAC Name7-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESC[C@H]1CCC[NH+](Cc2cc(=O)n3ccsc3n2)C1
InChIInChI=1S/C13H17N3OS/c1-10-3-2-4-15(8-10)9-11-7-12(17)16-5-6-18-13(16)14-11/h5-7,10H,2-4,8-9H2,1H3/p+1/t10-/m0/s1
InChIKeyCCDJRWIOKZIJLB-JTQLQIEISA-O
XLogP0.57
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 ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 2682127) is 7-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is C[C@H]1CCC[NH+](Cc2cc(=O)n3ccsc3n2)C1.
What is the InChIKey of 7-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is CCDJRWIOKZIJLB-JTQLQIEISA-O. The full InChI is InChI=1S/C13H17N3OS/c1-10-3-2-4-15(8-10)9-11-7-12(17)16-5-6-18-13(16)14-11/h5-7,10H,2-4,8-9H2,1H3/p+1/t10-/m0/s1.
What are the key properties of 7-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 264.37 g/mol, XLogP of 0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 2682127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).