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

C21H29N4O3S+ — CID 7104915

IUPAC5-[(S)-(3,4-dimethoxyphenyl)-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCOc1ccc([C@@H](c2sc3nc(C)nn3c2O)[NH+]2C[C@H](C)C[C@H](C)C2)cc1OC
InChIInChI=1S/C21H28N4O3S/c1-12-8-13(2)11-24(10-12)18(15-6-7-16(27-4)17(9-15)28-5)19-20(26)25-21(29-19)22-14(3)23-25/h6-7,9,12-13,18,26H,8,10-11H2,1-5H3/p+1/t12-,13+,18-/m0/s1
InChIKeyGORXPHWEBICPED-JCGVRSQUSA-O
MW417.56 g/mol
LogP2.47
Rot. Bonds5

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

5-[(S)-(3,4-dimethoxyphenyl)-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 7104915) has the molecular formula C21H29N4O3S+ and a molecular weight of 417.56 g/mol. Its IUPAC name is 5-[(S)-(3,4-dimethoxyphenyl)-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name5-[(S)-(3,4-dimethoxyphenyl)-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID7104915
Molecular FormulaC21H29N4O3S+
Molecular Weight417.56 g/mol
Exact Mass417.20
IUPAC Name5-[(S)-(3,4-dimethoxyphenyl)-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCOc1ccc([C@@H](c2sc3nc(C)nn3c2O)[NH+]2C[C@H](C)C[C@H](C)C2)cc1OC
InChIInChI=1S/C21H28N4O3S/c1-12-8-13(2)11-24(10-12)18(15-6-7-16(27-4)17(9-15)28-5)19-20(26)25-21(29-19)22-14(3)23-25/h6-7,9,12-13,18,26H,8,10-11H2,1-5H3/p+1/t12-,13+,18-/m0/s1
InChIKeyGORXPHWEBICPED-JCGVRSQUSA-O
XLogP2.47
TPSA73.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

5-[(S)-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-(4-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7105023
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)-(3,4-dimethoxyphenyl)-piperidin-1-ium-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7104899
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)-(4-ethoxy-3-methoxyphenyl)-(4-methylpiperidin-1-ium-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7199052
5-[(R)-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-(4-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7105033
5-[(S)-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-(4-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7105035
2-methyl-5-[(R)-(3-methylphenyl)-[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7198994
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)-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-(3-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7105303
5-[(R)-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-(4-methoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7293978
5-[(R)-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-(4-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7293965

Frequently Asked Questions

What is the IUPAC name of 5-[(S)-(3,4-dimethoxyphenyl)-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 5-[(S)-(3,4-dimethoxyphenyl)-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 7104915) is 5-[(S)-(3,4-dimethoxyphenyl)-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 5-[(S)-(3,4-dimethoxyphenyl)-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 5-[(S)-(3,4-dimethoxyphenyl)-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is COc1ccc([C@@H](c2sc3nc(C)nn3c2O)[NH+]2C[C@H](C)C[C@H](C)C2)cc1OC.
What is the InChIKey of 5-[(S)-(3,4-dimethoxyphenyl)-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is GORXPHWEBICPED-JCGVRSQUSA-O. The full InChI is InChI=1S/C21H28N4O3S/c1-12-8-13(2)11-24(10-12)18(15-6-7-16(27-4)17(9-15)28-5)19-20(26)25-21(29-19)22-14(3)23-25/h6-7,9,12-13,18,26H,8,10-11H2,1-5H3/p+1/t12-,13+,18-/m0/s1.
What are the key properties of 5-[(S)-(3,4-dimethoxyphenyl)-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[(S)-(3,4-dimethoxyphenyl)-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 417.56 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(S)-(3,4-dimethoxyphenyl)-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 7104915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).