2-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C19H20N5OS2+ — CID 8680291

IUPAC2-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(C[NH+]3CCC[C@@H](c4nc5ccccc5s4)C3)sc2n1
InChIInChI=1S/C19H19N5OS2/c1-12-9-17(25)24-19(20-12)27-16(22-24)11-23-8-4-5-13(10-23)18-21-14-6-2-3-7-15(14)26-18/h2-3,6-7,9,13H,4-5,8,10-11H2,1H3/p+1/t13-/m1/s1
InChIKeyTUPJEVUXESXXCS-CYBMUJFWSA-O
MW398.54 g/mol
LogP2.03
Rot. Bonds3

About 2-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 8680291) has the molecular formula C19H20N5OS2+ and a molecular weight of 398.54 g/mol. Its IUPAC name is 2-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID8680291
Molecular FormulaC19H20N5OS2+
Molecular Weight398.54 g/mol
Exact Mass398.11
IUPAC Name2-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(C[NH+]3CCC[C@@H](c4nc5ccccc5s4)C3)sc2n1
InChIInChI=1S/C19H19N5OS2/c1-12-9-17(25)24-19(20-12)27-16(22-24)11-23-8-4-5-13(10-23)18-21-14-6-2-3-7-15(14)26-18/h2-3,6-7,9,13H,4-5,8,10-11H2,1H3/p+1/t13-/m1/s1
InChIKeyTUPJEVUXESXXCS-CYBMUJFWSA-O
XLogP2.03
TPSA64.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 8651455
2-[(3S)-1-[(4,5-dimethoxy-2-methylphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole
CID 9388391
2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole
CID 9388227
methyl 5-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]furan-2-carboxylate
CID 9388182
2-[(3S)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole
CID 9388176
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 9389566
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(ethylcarbamoyl)acetamide
CID 9388192
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 8653222
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(1-ethylpiperidin-1-ium-4-yl)acetamide
CID 8679886
2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-phenyl-1,3-oxazole
CID 9388353
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 9388570
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 9389151

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 8680291) is 2-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1cc(=O)n2nc(C[NH+]3CCC[C@@H](c4nc5ccccc5s4)C3)sc2n1.
What is the InChIKey of 2-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is TUPJEVUXESXXCS-CYBMUJFWSA-O. The full InChI is InChI=1S/C19H19N5OS2/c1-12-9-17(25)24-19(20-12)27-16(22-24)11-23-8-4-5-13(10-23)18-21-14-6-2-3-7-15(14)26-18/h2-3,6-7,9,13H,4-5,8,10-11H2,1H3/p+1/t13-/m1/s1.
What are the key properties of 2-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 398.54 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 8680291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).