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

C18H23N4OS+ — CID 7172840

IUPAC5-[(S)-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESC[C@@H]1C[C@H](C)C[NH+](C(c2ccccc2)c2sc3ncnn3c2O)C1
InChIInChI=1S/C18H22N4OS/c1-12-8-13(2)10-21(9-12)15(14-6-4-3-5-7-14)16-17(23)22-18(24-16)19-11-20-22/h3-7,11-13,15,23H,8-10H2,1-2H3/p+1/t12-,13+,15?
InChIKeyOOHYLWOLRGDBMS-NNQSOWQGSA-O
MW343.48 g/mol
LogP2.15
Rot. Bonds3

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

5-[(S)-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 7172840) has the molecular formula C18H23N4OS+ and a molecular weight of 343.48 g/mol. Its IUPAC name is 5-[(S)-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-phenylmethyl]-[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]-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID7172840
Molecular FormulaC18H23N4OS+
Molecular Weight343.48 g/mol
Exact Mass343.16
IUPAC Name5-[(S)-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESC[C@@H]1C[C@H](C)C[NH+](C(c2ccccc2)c2sc3ncnn3c2O)C1
InChIInChI=1S/C18H22N4OS/c1-12-8-13(2)10-21(9-12)15(14-6-4-3-5-7-14)16-17(23)22-18(24-16)19-11-20-22/h3-7,11-13,15,23H,8-10H2,1-2H3/p+1/t12-,13+,15?
InChIKeyOOHYLWOLRGDBMS-NNQSOWQGSA-O
XLogP2.15
TPSA54.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

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-[(S)-phenyl(piperidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 2148857
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-[(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
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
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-[(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-[(R)-[(3S)-3-methylpiperidin-1-yl]-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 98369897
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-[(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-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)-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-phenylmethyl]-[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]-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 7172840) is 5-[(S)-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-phenylmethyl]-[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]-phenylmethyl]-[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]-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is C[C@@H]1C[C@H](C)C[NH+](C(c2ccccc2)c2sc3ncnn3c2O)C1.
What is the InChIKey of 5-[(S)-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is OOHYLWOLRGDBMS-NNQSOWQGSA-O. The full InChI is InChI=1S/C18H22N4OS/c1-12-8-13(2)10-21(9-12)15(14-6-4-3-5-7-14)16-17(23)22-18(24-16)19-11-20-22/h3-7,11-13,15,23H,8-10H2,1-2H3/p+1/t12-,13+,15?.
What are the key properties of 5-[(S)-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[(S)-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 343.48 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(S)-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 7172840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).