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

C22H31N4O2S+ — CID 7293989

IUPAC5-[(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
SMILESCCOc1ccc([C@H](c2sc3nc(CC)nn3c2O)[NH+]2C[C@@H](C)C[C@H](C)C2)cc1
InChIInChI=1S/C22H30N4O2S/c1-5-18-23-22-26(24-18)21(27)20(29-22)19(25-12-14(3)11-15(4)13-25)16-7-9-17(10-8-16)28-6-2/h7-10,14-15,19,27H,5-6,11-13H2,1-4H3/p+1/t14-,15-,19+/m0/s1
InChIKeyCAGJIBIIVMKPNX-YZVOILCLSA-O
MW415.58 g/mol
LogP3.11
Rot. Bonds6

About 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

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 (PubChem CID 7293989) has the molecular formula C22H31N4O2S+ and a molecular weight of 415.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID7293989
Molecular FormulaC22H31N4O2S+
Molecular Weight415.58 g/mol
Exact Mass415.22
IUPAC Name5-[(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
SMILESCCOc1ccc([C@H](c2sc3nc(CC)nn3c2O)[NH+]2C[C@@H](C)C[C@H](C)C2)cc1
InChIInChI=1S/C22H30N4O2S/c1-5-18-23-22-26(24-18)21(27)20(29-22)19(25-12-14(3)11-15(4)13-25)16-7-9-17(10-8-16)28-6-2/h7-10,14-15,19,27H,5-6,11-13H2,1-4H3/p+1/t14-,15-,19+/m0/s1
InChIKeyCAGJIBIIVMKPNX-YZVOILCLSA-O
XLogP3.11
TPSA64.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(R)-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-(4-methoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7293978
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)-[(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)-(4-ethoxyphenyl)-piperidin-1-ium-1-ylmethyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7293617
5-[(S)-(4-ethoxyphenyl)-piperidin-1-ium-1-ylmethyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7293619
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-[(4-ethoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 18576014
5-[(R)-(4-ethoxyphenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7199234
5-[(S)-(4-ethoxyphenyl)-(4-hydroxypiperidin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294573
5-[(R)-(4-ethoxyphenyl)-morpholin-4-ium-4-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7199162
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)-(3,4-dimethoxyphenyl)-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7104915

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1ccc([C@H](c2sc3nc(CC)nn3c2O)[NH+]2C[C@@H](C)C[C@H](C)C2)cc1.
What is the InChIKey of 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?
The InChIKey is CAGJIBIIVMKPNX-YZVOILCLSA-O. The full InChI is InChI=1S/C22H30N4O2S/c1-5-18-23-22-26(24-18)21(27)20(29-22)19(25-12-14(3)11-15(4)13-25)16-7-9-17(10-8-16)28-6-2/h7-10,14-15,19,27H,5-6,11-13H2,1-4H3/p+1/t14-,15-,19+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 415.58 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7293989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).