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

C20H27N4O4S+ — CID 7475687

IUPAC5-[(S)-(2,4-dimethoxyphenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-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)O[C@H](C)C2)c(OC)c1
InChIInChI=1S/C20H26N4O4S/c1-11-9-23(10-12(2)28-11)17(15-7-6-14(26-4)8-16(15)27-5)18-19(25)24-20(29-18)21-13(3)22-24/h6-8,11-12,17,25H,9-10H2,1-5H3/p+1/t11-,12-,17+/m1/s1
InChIKeyRTIIPDREFQNAON-QFSBIZTOSA-O
MW419.53 g/mol
LogP1.60
Rot. Bonds5

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

5-[(S)-(2,4-dimethoxyphenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 7475687) has the molecular formula C20H27N4O4S+ and a molecular weight of 419.53 g/mol. Its IUPAC name is 5-[(S)-(2,4-dimethoxyphenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name5-[(S)-(2,4-dimethoxyphenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID7475687
Molecular FormulaC20H27N4O4S+
Molecular Weight419.53 g/mol
Exact Mass419.17
IUPAC Name5-[(S)-(2,4-dimethoxyphenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-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)O[C@H](C)C2)c(OC)c1
InChIInChI=1S/C20H26N4O4S/c1-11-9-23(10-12(2)28-11)17(15-7-6-14(26-4)8-16(15)27-5)18-19(25)24-20(29-18)21-13(3)22-24/h6-8,11-12,17,25H,9-10H2,1-5H3/p+1/t11-,12-,17+/m1/s1
InChIKeyRTIIPDREFQNAON-QFSBIZTOSA-O
XLogP1.60
TPSA82.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[(S)-(2,4-dimethoxyphenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-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-[(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
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-[(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)-(2,4-dimethoxyphenyl)-piperidin-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7475514
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-[(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
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-[(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)-(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)-(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)-1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl-(3-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7081002

Frequently Asked Questions

What is the IUPAC name of 5-[(S)-(2,4-dimethoxyphenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 5-[(S)-(2,4-dimethoxyphenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 7475687) is 5-[(S)-(2,4-dimethoxyphenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 5-[(S)-(2,4-dimethoxyphenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 5-[(S)-(2,4-dimethoxyphenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-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)O[C@H](C)C2)c(OC)c1.
What is the InChIKey of 5-[(S)-(2,4-dimethoxyphenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is RTIIPDREFQNAON-QFSBIZTOSA-O. The full InChI is InChI=1S/C20H26N4O4S/c1-11-9-23(10-12(2)28-11)17(15-7-6-14(26-4)8-16(15)27-5)18-19(25)24-20(29-18)21-13(3)22-24/h6-8,11-12,17,25H,9-10H2,1-5H3/p+1/t11-,12-,17+/m1/s1.
What are the key properties of 5-[(S)-(2,4-dimethoxyphenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[(S)-(2,4-dimethoxyphenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 419.53 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(S)-(2,4-dimethoxyphenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 7475687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).