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

C15H19N4O2S2+ — CID 7172897

IUPAC5-[(S)-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-thiophen-2-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESC[C@@H]1C[NH+]([C@@H](c2cccs2)c2sc3ncnn3c2O)C[C@@H](C)O1
InChIInChI=1S/C15H18N4O2S2/c1-9-6-18(7-10(2)21-9)12(11-4-3-5-22-11)13-14(20)19-15(23-13)16-8-17-19/h3-5,8-10,12,20H,6-7H2,1-2H3/p+1/t9-,10-,12+/m1/s1
InChIKeyQTDKDDVKZDKMQU-FOGDFJRCSA-O
MW351.48 g/mol
LogP1.34
Rot. Bonds3

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

5-[(S)-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-thiophen-2-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 7172897) has the molecular formula C15H19N4O2S2+ and a molecular weight of 351.48 g/mol. Its IUPAC name is 5-[(S)-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-thiophen-2-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name5-[(S)-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-thiophen-2-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID7172897
Molecular FormulaC15H19N4O2S2+
Molecular Weight351.48 g/mol
Exact Mass351.09
IUPAC Name5-[(S)-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-thiophen-2-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESC[C@@H]1C[NH+]([C@@H](c2cccs2)c2sc3ncnn3c2O)C[C@@H](C)O1
InChIInChI=1S/C15H18N4O2S2/c1-9-6-18(7-10(2)21-9)12(11-4-3-5-22-11)13-14(20)19-15(23-13)16-8-17-19/h3-5,8-10,12,20H,6-7H2,1-2H3/p+1/t9-,10-,12+/m1/s1
InChIKeyQTDKDDVKZDKMQU-FOGDFJRCSA-O
XLogP1.34
TPSA64.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[(S)-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-thiophen-2-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol with MolForge

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Related Compounds

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]-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7172840
5-[(S)-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-(furan-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7172883
5-[(R)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7172850
5-[(S)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-(3-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7172866
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-[(R)-(3,4-dimethoxyphenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 98377517
5-[(S)-(4-ethylpiperazine-1,4-diium-1-yl)-(furan-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 2049691
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)-(4-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 2148989

Frequently Asked Questions

What is the IUPAC name of 5-[(S)-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-thiophen-2-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 5-[(S)-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-thiophen-2-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 7172897) is 5-[(S)-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-thiophen-2-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 5-[(S)-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-thiophen-2-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 5-[(S)-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-thiophen-2-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is C[C@@H]1C[NH+]([C@@H](c2cccs2)c2sc3ncnn3c2O)C[C@@H](C)O1.
What is the InChIKey of 5-[(S)-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-thiophen-2-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is QTDKDDVKZDKMQU-FOGDFJRCSA-O. The full InChI is InChI=1S/C15H18N4O2S2/c1-9-6-18(7-10(2)21-9)12(11-4-3-5-22-11)13-14(20)19-15(23-13)16-8-17-19/h3-5,8-10,12,20H,6-7H2,1-2H3/p+1/t9-,10-,12+/m1/s1.
What are the key properties of 5-[(S)-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-thiophen-2-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[(S)-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-thiophen-2-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 351.48 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(S)-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-thiophen-2-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 7172897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).