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

C13H18N3OS+ — CID 2655247

IUPAC7-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESC[C@H]1CCCC[NH+]1Cc1cc(=O)n2ccsc2n1
InChIInChI=1S/C13H17N3OS/c1-10-4-2-3-5-15(10)9-11-8-12(17)16-6-7-18-13(16)14-11/h6-8,10H,2-5,9H2,1H3/p+1/t10-/m0/s1
InChIKeyVSFNWLYUTATXAA-JTQLQIEISA-O
MW264.37 g/mol
LogP0.71
Rot. Bonds2

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

7-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 2655247) has the molecular formula C13H18N3OS+ and a molecular weight of 264.37 g/mol. Its IUPAC name is 7-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID2655247
Molecular FormulaC13H18N3OS+
Molecular Weight264.37 g/mol
Exact Mass264.12
IUPAC Name7-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESC[C@H]1CCCC[NH+]1Cc1cc(=O)n2ccsc2n1
InChIInChI=1S/C13H17N3OS/c1-10-4-2-3-5-15(10)9-11-8-12(17)16-6-7-18-13(16)14-11/h6-8,10H,2-5,9H2,1H3/p+1/t10-/m0/s1
InChIKeyVSFNWLYUTATXAA-JTQLQIEISA-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

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

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Related Compounds

2-(4-Hydroxy-6-methyl-pyrimidin-2-ylsulfanyl)-1-piperidin-1-yl-ethanone
CID 135421456
7-(Piperazin-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrochloride
CID 24761831
2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 135473714
7-[(4-methylpiperazin-1-yl)methyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 22197645
7-{[cyclohexyl(methyl)amino]methyl}-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 4238274
7-(piperazin-1-ylmethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 7131503
7-(Piperidin-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2122913
7-[(4-methylpiperidin-1-yl)methyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2655084
4-methyl-2-(2-piperidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one
CID 135489574
7-[[3-(2,2,2-Trifluoroethyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 167781422
7-[[(2S,3S)-3-(aminomethyl)-2-(trifluoromethyl)piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 167927003
7-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 17479076

Frequently Asked Questions

What is the IUPAC name of 7-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 2655247) is 7-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is C[C@H]1CCCC[NH+]1Cc1cc(=O)n2ccsc2n1.
What is the InChIKey of 7-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is VSFNWLYUTATXAA-JTQLQIEISA-O. The full InChI is InChI=1S/C13H17N3OS/c1-10-4-2-3-5-15(10)9-11-8-12(17)16-6-7-18-13(16)14-11/h6-8,10H,2-5,9H2,1H3/p+1/t10-/m0/s1.
What are the key properties of 7-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[(2S)-2-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 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 2655247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).