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

C18H22ClN4O2S+ — CID 7294514

IUPAC5-[(S)-(2-chlorophenyl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCCc1nc2sc([C@H](c3ccccc3Cl)[NH+]3CCC(O)CC3)c(O)n2n1
InChIInChI=1S/C18H21ClN4O2S/c1-2-14-20-18-23(21-14)17(25)16(26-18)15(12-5-3-4-6-13(12)19)22-9-7-11(24)8-10-22/h3-6,11,15,24-25H,2,7-10H2,1H3/p+1/t15-/m0/s1
InChIKeyNDNCZHHZCAWGGB-HNNXBMFYSA-O
MW393.92 g/mol
LogP1.84
Rot. Bonds4

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

5-[(S)-(2-chlorophenyl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 7294514) has the molecular formula C18H22ClN4O2S+ and a molecular weight of 393.92 g/mol. Its IUPAC name is 5-[(S)-(2-chlorophenyl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name5-[(S)-(2-chlorophenyl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID7294514
Molecular FormulaC18H22ClN4O2S+
Molecular Weight393.92 g/mol
Exact Mass393.11
IUPAC Name5-[(S)-(2-chlorophenyl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCCc1nc2sc([C@H](c3ccccc3Cl)[NH+]3CCC(O)CC3)c(O)n2n1
InChIInChI=1S/C18H21ClN4O2S/c1-2-14-20-18-23(21-14)17(25)16(26-18)15(12-5-3-4-6-13(12)19)22-9-7-11(24)8-10-22/h3-6,11,15,24-25H,2,7-10H2,1H3/p+1/t15-/m0/s1
InChIKeyNDNCZHHZCAWGGB-HNNXBMFYSA-O
XLogP1.84
TPSA75.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(R)-(2-chlorophenyl)-(4-methylpiperidin-1-ium-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7293721
5-[(R)-(2-chlorophenyl)-(4-ethylpiperazine-1,4-diium-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294264
2-ethyl-5-[(R)-(2-fluorophenyl)-piperidin-1-ium-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7293569
5-[(2-chlorophenyl)-(3,5-dimethylpiperidin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16810553
2-ethyl-5-[(R)-phenyl(pyrrolidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7293457
5-[(S)-(2-chlorophenyl)-[(3R)-3-methylpiperidin-1-yl]methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 27280232
5-[(R)-(2-chlorophenyl)-(4-ethylpiperazin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294265
2-ethyl-5-[(S)-(4-methylpiperazine-1,4-diium-1-yl)-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294185
5-[(2-chlorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16810581
5-[(R)-(4-chlorophenyl)-morpholin-4-ium-4-ylmethyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294055
5-[(S)-(4-hydroxypiperidin-1-ium-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7099188
5-[(R)-(3,4-difluorophenyl)-(4-methylpiperidin-1-ium-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7293774

Frequently Asked Questions

What is the IUPAC name of 5-[(S)-(2-chlorophenyl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 5-[(S)-(2-chlorophenyl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 7294514) is 5-[(S)-(2-chlorophenyl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 5-[(S)-(2-chlorophenyl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 5-[(S)-(2-chlorophenyl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is CCc1nc2sc([C@H](c3ccccc3Cl)[NH+]3CCC(O)CC3)c(O)n2n1.
What is the InChIKey of 5-[(S)-(2-chlorophenyl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is NDNCZHHZCAWGGB-HNNXBMFYSA-O. The full InChI is InChI=1S/C18H21ClN4O2S/c1-2-14-20-18-23(21-14)17(25)16(26-18)15(12-5-3-4-6-13(12)19)22-9-7-11(24)8-10-22/h3-6,11,15,24-25H,2,7-10H2,1H3/p+1/t15-/m0/s1.
What are the key properties of 5-[(S)-(2-chlorophenyl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[(S)-(2-chlorophenyl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 393.92 g/mol, XLogP of 1.84, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(S)-(2-chlorophenyl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 7294514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).