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

C14H20N3OS+ — CID 8904724

IUPAC7-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESC[C@@H]1C[C@H](C)C[NH+](Cc2cc(=O)n3ccsc3n2)C1
InChIInChI=1S/C14H19N3OS/c1-10-5-11(2)8-16(7-10)9-12-6-13(18)17-3-4-19-14(17)15-12/h3-4,6,10-11H,5,7-9H2,1-2H3/p+1/t10-,11+
InChIKeyHJVCIEBPBPAKIN-PHIMTYICSA-O
MW278.40 g/mol
LogP0.82
Rot. Bonds2

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

7-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 8904724) has the molecular formula C14H20N3OS+ and a molecular weight of 278.40 g/mol. Its IUPAC name is 7-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID8904724
Molecular FormulaC14H20N3OS+
Molecular Weight278.40 g/mol
Exact Mass278.13
IUPAC Name7-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESC[C@@H]1C[C@H](C)C[NH+](Cc2cc(=O)n3ccsc3n2)C1
InChIInChI=1S/C14H19N3OS/c1-10-5-11(2)8-16(7-10)9-12-6-13(18)17-3-4-19-14(17)15-12/h3-4,6,10-11H,5,7-9H2,1-2H3/p+1/t10-,11+
InChIKeyHJVCIEBPBPAKIN-PHIMTYICSA-O
XLogP0.82
TPSA38.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 8904724) is 7-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is C[C@@H]1C[C@H](C)C[NH+](Cc2cc(=O)n3ccsc3n2)C1.
What is the InChIKey of 7-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is HJVCIEBPBPAKIN-PHIMTYICSA-O. The full InChI is InChI=1S/C14H19N3OS/c1-10-5-11(2)8-16(7-10)9-12-6-13(18)17-3-4-19-14(17)15-12/h3-4,6,10-11H,5,7-9H2,1-2H3/p+1/t10-,11+.
What are the key properties of 7-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 278.40 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 8904724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).