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

C14H20N3OS+ — CID 8904726

IUPAC7-[[(3S,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-/m0/s1
InChIKeyHJVCIEBPBPAKIN-QWRGUYRKSA-O
MW278.40 g/mol
LogP0.82
Rot. Bonds2

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

7-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 8904726) has the molecular formula C14H20N3OS+ and a molecular weight of 278.40 g/mol. Its IUPAC name is 7-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID8904726
Molecular FormulaC14H20N3OS+
Molecular Weight278.40 g/mol
Exact Mass278.13
IUPAC Name7-[[(3S,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-/m0/s1
InChIKeyHJVCIEBPBPAKIN-QWRGUYRKSA-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

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

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Related Compounds

7-(Piperazin-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrochloride
CID 24761831
4-methyl-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135413970
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
1-[(5-Oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-4-carboxamide
CID 2419350
7-[(4-methylpiperidin-1-yl)methyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2655084
1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 47025137
7-[[(2S,3S)-3-(aminomethyl)-2-(trifluoromethyl)piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 167927003
3-Methyl-7-[(3-methylpiperidin-1-yl)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 16383461
7-[(3-Ethylpiperidin-1-yl)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 47030291
N-tert-butyl-1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-4-carboxamide
CID 47055648
7-[(4-Ethylpiperidin-1-yl)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 47057384

Frequently Asked Questions

What is the IUPAC name of 7-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 8904726) is 7-[[(3S,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-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[(3S,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-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is HJVCIEBPBPAKIN-QWRGUYRKSA-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-/m0/s1.
What are the key properties of 7-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[(3S,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-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 8904726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).