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

C19H25N4O5S+ — CID 7105323

IUPAC2-methyl-5-[(S)-morpholin-4-ium-4-yl-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCOc1cc([C@@H](c2sc3nc(C)nn3c2O)[NH+]2CCOCC2)cc(OC)c1OC
InChIInChI=1S/C19H24N4O5S/c1-11-20-19-23(21-11)18(24)17(29-19)15(22-5-7-28-8-6-22)12-9-13(25-2)16(27-4)14(10-12)26-3/h9-10,15,24H,5-8H2,1-4H3/p+1/t15-/m0/s1
InChIKeySZPGIAZIAUGXKD-HNNXBMFYSA-O
MW421.50 g/mol
LogP0.84
Rot. Bonds6

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

2-methyl-5-[(S)-morpholin-4-ium-4-yl-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 7105323) has the molecular formula C19H25N4O5S+ and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-methyl-5-[(S)-morpholin-4-ium-4-yl-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name2-methyl-5-[(S)-morpholin-4-ium-4-yl-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID7105323
Molecular FormulaC19H25N4O5S+
Molecular Weight421.50 g/mol
Exact Mass421.15
IUPAC Name2-methyl-5-[(S)-morpholin-4-ium-4-yl-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCOc1cc([C@@H](c2sc3nc(C)nn3c2O)[NH+]2CCOCC2)cc(OC)c1OC
InChIInChI=1S/C19H24N4O5S/c1-11-20-19-23(21-11)18(24)17(29-19)15(22-5-7-28-8-6-22)12-9-13(25-2)16(27-4)14(10-12)26-3/h9-10,15,24H,5-8H2,1-4H3/p+1/t15-/m0/s1
InChIKeySZPGIAZIAUGXKD-HNNXBMFYSA-O
XLogP0.84
TPSA91.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

5-[(S)-(3-methoxyphenyl)-morpholin-4-ium-4-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7105295
2-methyl-5-[(R)-morpholin-4-yl-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7105322
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-[(R)-(4-ethoxyphenyl)-morpholin-4-ium-4-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7199162
2-methyl-5-[(4-methylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 3636452
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)-(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
2-methyl-5-[(R)-phenyl(piperidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7104709
5-[(S)-1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl-(3-fluorophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7105079
5-[(R)-1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl-(3-methylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7199137
2-methyl-5-[(S)-[(3R)-3-methylpiperidin-1-yl]-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30881061

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(S)-morpholin-4-ium-4-yl-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 2-methyl-5-[(S)-morpholin-4-ium-4-yl-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 7105323) is 2-methyl-5-[(S)-morpholin-4-ium-4-yl-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 2-methyl-5-[(S)-morpholin-4-ium-4-yl-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 2-methyl-5-[(S)-morpholin-4-ium-4-yl-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is COc1cc([C@@H](c2sc3nc(C)nn3c2O)[NH+]2CCOCC2)cc(OC)c1OC.
What is the InChIKey of 2-methyl-5-[(S)-morpholin-4-ium-4-yl-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is SZPGIAZIAUGXKD-HNNXBMFYSA-O. The full InChI is InChI=1S/C19H24N4O5S/c1-11-20-19-23(21-11)18(24)17(29-19)15(22-5-7-28-8-6-22)12-9-13(25-2)16(27-4)14(10-12)26-3/h9-10,15,24H,5-8H2,1-4H3/p+1/t15-/m0/s1.
What are the key properties of 2-methyl-5-[(S)-morpholin-4-ium-4-yl-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
2-methyl-5-[(S)-morpholin-4-ium-4-yl-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 421.50 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(S)-morpholin-4-ium-4-yl-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 7105323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).