methyl 1-[(S)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-methylphenyl)methyl]piperidin-1-ium-4-carboxylate

C19H23N4O3S+ — CID 2148941

IUPACmethyl 1-[(S)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-methylphenyl)methyl]piperidin-1-ium-4-carboxylate
SMILESCOC(=O)C1CC[NH+]([C@@H](c2ccc(C)cc2)c2sc3ncnn3c2O)CC1
InChIInChI=1S/C19H22N4O3S/c1-12-3-5-13(6-4-12)15(16-17(24)23-19(27-16)20-11-21-23)22-9-7-14(8-10-22)18(25)26-2/h3-6,11,14-15,24H,7-10H2,1-2H3/p+1/t15-/m0/s1
InChIKeyMQLUSDMCBIPKGW-HNNXBMFYSA-O
MW387.49 g/mol
LogP1.36
Rot. Bonds4

About methyl 1-[(S)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-methylphenyl)methyl]piperidin-1-ium-4-carboxylate

methyl 1-[(S)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-methylphenyl)methyl]piperidin-1-ium-4-carboxylate (PubChem CID 2148941) has the molecular formula C19H23N4O3S+ and a molecular weight of 387.49 g/mol. Its IUPAC name is methyl 1-[(S)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-methylphenyl)methyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(S)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-methylphenyl)methyl]piperidin-1-ium-4-carboxylate
PubChem CID2148941
Molecular FormulaC19H23N4O3S+
Molecular Weight387.49 g/mol
Exact Mass387.15
IUPAC Namemethyl 1-[(S)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-methylphenyl)methyl]piperidin-1-ium-4-carboxylate
SMILESCOC(=O)C1CC[NH+]([C@@H](c2ccc(C)cc2)c2sc3ncnn3c2O)CC1
InChIInChI=1S/C19H22N4O3S/c1-12-3-5-13(6-4-12)15(16-17(24)23-19(27-16)20-11-21-23)22-9-7-14(8-10-22)18(25)26-2/h3-6,11,14-15,24H,7-10H2,1-2H3/p+1/t15-/m0/s1
InChIKeyMQLUSDMCBIPKGW-HNNXBMFYSA-O
XLogP1.36
TPSA81.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 1-[(S)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-methylphenyl)methyl]piperidin-1-ium-4-carboxylate with MolForge

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Related Compounds

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
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
methyl 1-[(R)-(3-fluorophenyl)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-4-carboxylate
CID 2149132
methyl 1-[(R)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylate
CID 2144909
5-[(R)-(3-fluorophenyl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 2149123
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-[(R)-(3,4-dimethoxyphenyl)-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 2149037
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-[(4-benzhydrylpiperazin-1-yl)-(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 4092559
furan-2-yl-[4-[(S)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 2049683
methyl 1-[(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-methylphenyl)methyl]piperidine-4-carboxylate
CID 18576063

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(S)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-methylphenyl)methyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of methyl 1-[(S)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-methylphenyl)methyl]piperidin-1-ium-4-carboxylate (CID 2148941) is methyl 1-[(S)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-methylphenyl)methyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for methyl 1-[(S)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-methylphenyl)methyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for methyl 1-[(S)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-methylphenyl)methyl]piperidin-1-ium-4-carboxylate is COC(=O)C1CC[NH+]([C@@H](c2ccc(C)cc2)c2sc3ncnn3c2O)CC1.
What is the InChIKey of methyl 1-[(S)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-methylphenyl)methyl]piperidin-1-ium-4-carboxylate?
The InChIKey is MQLUSDMCBIPKGW-HNNXBMFYSA-O. The full InChI is InChI=1S/C19H22N4O3S/c1-12-3-5-13(6-4-12)15(16-17(24)23-19(27-16)20-11-21-23)22-9-7-14(8-10-22)18(25)26-2/h3-6,11,14-15,24H,7-10H2,1-2H3/p+1/t15-/m0/s1.
What are the key properties of methyl 1-[(S)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-methylphenyl)methyl]piperidin-1-ium-4-carboxylate?
methyl 1-[(S)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-methylphenyl)methyl]piperidin-1-ium-4-carboxylate has a molecular weight of 387.49 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(S)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-methylphenyl)methyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 2148941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).