5-[(S)-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-(furan-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C16H21N4O2S+ — CID 7172883

IUPAC5-[(S)-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-(furan-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESC[C@@H]1C[C@H](C)C[NH+]([C@@H](c2ccco2)c2sc3ncnn3c2O)C1
InChIInChI=1S/C16H20N4O2S/c1-10-6-11(2)8-19(7-10)13(12-4-3-5-22-12)14-15(21)20-16(23-14)17-9-18-20/h3-5,9-11,13,21H,6-8H2,1-2H3/p+1/t10-,11+,13-/m0/s1
InChIKeyKAXXXNGRIHBNQM-LOWVWBTDSA-O
MW333.44 g/mol
LogP1.74
Rot. Bonds3

About 5-[(S)-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-(furan-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

5-[(S)-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-(furan-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 7172883) has the molecular formula C16H21N4O2S+ and a molecular weight of 333.44 g/mol. Its IUPAC name is 5-[(S)-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-(furan-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name5-[(S)-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-(furan-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID7172883
Molecular FormulaC16H21N4O2S+
Molecular Weight333.44 g/mol
Exact Mass333.14
IUPAC Name5-[(S)-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-(furan-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESC[C@@H]1C[C@H](C)C[NH+]([C@@H](c2ccco2)c2sc3ncnn3c2O)C1
InChIInChI=1S/C16H20N4O2S/c1-10-6-11(2)8-19(7-10)13(12-4-3-5-22-12)14-15(21)20-16(23-14)17-9-18-20/h3-5,9-11,13,21H,6-8H2,1-2H3/p+1/t10-,11+,13-/m0/s1
InChIKeyKAXXXNGRIHBNQM-LOWVWBTDSA-O
XLogP1.74
TPSA68.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(S)-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-(furan-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7105355
5-[(S)-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7172840
5-[(S)-(4-ethylpiperazine-1,4-diium-1-yl)-(furan-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 2049691
5-[(S)-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-thiophen-2-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7172897
5-[(R)-furan-2-yl(piperidin-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 2144949
2-ethyl-5-[(S)-furan-2-yl-[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7293715
5-[(S)-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7172857
2-(furan-2-yl)-5-[(R)-furan-2-yl-(4-methylpiperidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7286707
5-[(S)-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-(3-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 2149303
5-[(R)-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-(3-methylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7199100
5-[(S)-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-(4-ethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7199105
5-[(S)-phenyl(piperidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 2148857

Frequently Asked Questions

What is the IUPAC name of 5-[(S)-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-(furan-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 5-[(S)-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-(furan-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 7172883) is 5-[(S)-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-(furan-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 5-[(S)-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-(furan-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 5-[(S)-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-(furan-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is C[C@@H]1C[C@H](C)C[NH+]([C@@H](c2ccco2)c2sc3ncnn3c2O)C1.
What is the InChIKey of 5-[(S)-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-(furan-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is KAXXXNGRIHBNQM-LOWVWBTDSA-O. The full InChI is InChI=1S/C16H20N4O2S/c1-10-6-11(2)8-19(7-10)13(12-4-3-5-22-12)14-15(21)20-16(23-14)17-9-18-20/h3-5,9-11,13,21H,6-8H2,1-2H3/p+1/t10-,11+,13-/m0/s1.
What are the key properties of 5-[(S)-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-(furan-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[(S)-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-(furan-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 333.44 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(S)-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-(furan-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 7172883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).