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

C21H29N4O2S+ — CID 7199105

IUPAC5-[(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
SMILESCCOc1ccc([C@@H](c2sc3nc(C)nn3c2O)[NH+]2C[C@H](C)C[C@H](C)C2)cc1
InChIInChI=1S/C21H28N4O2S/c1-5-27-17-8-6-16(7-9-17)18(24-11-13(2)10-14(3)12-24)19-20(26)25-21(28-19)22-15(4)23-25/h6-9,13-14,18,26H,5,10-12H2,1-4H3/p+1/t13-,14+,18-/m0/s1
InChIKeyAFKUFBSBDGUBHE-IYOUNJFTSA-O
MW401.56 g/mol
LogP2.85
Rot. Bonds5

About 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

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 (PubChem CID 7199105) has the molecular formula C21H29N4O2S+ and a molecular weight of 401.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID7199105
Molecular FormulaC21H29N4O2S+
Molecular Weight401.56 g/mol
Exact Mass401.20
IUPAC Name5-[(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
SMILESCCOc1ccc([C@@H](c2sc3nc(C)nn3c2O)[NH+]2C[C@H](C)C[C@H](C)C2)cc1
InChIInChI=1S/C21H28N4O2S/c1-5-27-17-8-6-16(7-9-17)18(24-11-13(2)10-14(3)12-24)19-20(26)25-21(28-19)22-15(4)23-25/h6-9,13-14,18,26H,5,10-12H2,1-4H3/p+1/t13-,14+,18-/m0/s1
InChIKeyAFKUFBSBDGUBHE-IYOUNJFTSA-O
XLogP2.85
TPSA64.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 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]-(4-ethoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7293989
5-[(R)-(4-ethoxyphenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7199234
5-[(R)-(4-ethoxyphenyl)-morpholin-4-ium-4-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7199162
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
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)-[(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
1-[4-[(R)-(4-ethoxyphenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperazin-4-ium-1-yl]ethanone
CID 7199329
5-[(R)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(4-ethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7199109
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1ccc([C@@H](c2sc3nc(C)nn3c2O)[NH+]2C[C@H](C)C[C@H](C)C2)cc1.
What is the InChIKey of 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?
The InChIKey is AFKUFBSBDGUBHE-IYOUNJFTSA-O. The full InChI is InChI=1S/C21H28N4O2S/c1-5-27-17-8-6-16(7-9-17)18(24-11-13(2)10-14(3)12-24)19-20(26)25-21(28-19)22-15(4)23-25/h6-9,13-14,18,26H,5,10-12H2,1-4H3/p+1/t13-,14+,18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 401.56 g/mol, XLogP of 2.85, 5 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]-(4-ethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 7199105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).