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

C18H23N4O3S+ — CID 7172857

IUPAC5-[(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
SMILESCOc1ccc([C@@H](c2sc3ncnn3c2O)[NH+]2C[C@@H](C)O[C@@H](C)C2)cc1
InChIInChI=1S/C18H22N4O3S/c1-11-8-21(9-12(2)25-11)15(13-4-6-14(24-3)7-5-13)16-17(23)22-18(26-16)19-10-20-22/h4-7,10-12,15,23H,8-9H2,1-3H3/p+1/t11-,12+,15-/m0/s1
InChIKeyUHVPBRKGMCUSBA-ZOWXZIJZSA-O
MW375.47 g/mol
LogP1.29
Rot. Bonds4

About 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

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 (PubChem CID 7172857) has the molecular formula C18H23N4O3S+ and a molecular weight of 375.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID7172857
Molecular FormulaC18H23N4O3S+
Molecular Weight375.47 g/mol
Exact Mass375.15
IUPAC Name5-[(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
SMILESCOc1ccc([C@@H](c2sc3ncnn3c2O)[NH+]2C[C@@H](C)O[C@@H](C)C2)cc1
InChIInChI=1S/C18H22N4O3S/c1-11-8-21(9-12(2)25-11)15(13-4-6-14(24-3)7-5-13)16-17(23)22-18(26-16)19-10-20-22/h4-7,10-12,15,23H,8-9H2,1-3H3/p+1/t11-,12+,15-/m0/s1
InChIKeyUHVPBRKGMCUSBA-ZOWXZIJZSA-O
XLogP1.29
TPSA73.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc([C@@H](c2sc3ncnn3c2O)[NH+]2C[C@@H](C)O[C@@H](C)C2)cc1.
What is the InChIKey of 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?
The InChIKey is UHVPBRKGMCUSBA-ZOWXZIJZSA-O. The full InChI is InChI=1S/C18H22N4O3S/c1-11-8-21(9-12(2)25-11)15(13-4-6-14(24-3)7-5-13)16-17(23)22-18(26-16)19-10-20-22/h4-7,10-12,15,23H,8-9H2,1-3H3/p+1/t11-,12+,15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 375.47 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7172857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).