1-[4-[(R)-(4-ethoxyphenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperazin-4-ium-1-yl]ethanone

C20H26N5O3S+ — CID 7199329

IUPAC1-[4-[(R)-(4-ethoxyphenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperazin-4-ium-1-yl]ethanone
SMILESCCOc1ccc([C@H](c2sc3nc(C)nn3c2O)[NH+]2CCN(C(C)=O)CC2)cc1
InChIInChI=1S/C20H25N5O3S/c1-4-28-16-7-5-15(6-8-16)17(24-11-9-23(10-12-24)14(3)26)18-19(27)25-20(29-18)21-13(2)22-25/h5-8,17,27H,4,9-12H2,1-3H3/p+1/t17-/m1/s1
InChIKeyKNRNCEJFTKOHBO-QGZVFWFLSA-O
MW416.53 g/mol
LogP1.04
Rot. Bonds5

About 1-[4-[(R)-(4-ethoxyphenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperazin-4-ium-1-yl]ethanone

1-[4-[(R)-(4-ethoxyphenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperazin-4-ium-1-yl]ethanone (PubChem CID 7199329) has the molecular formula C20H26N5O3S+ and a molecular weight of 416.53 g/mol. Its IUPAC name is 1-[4-[(R)-(4-ethoxyphenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperazin-4-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(R)-(4-ethoxyphenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperazin-4-ium-1-yl]ethanone
PubChem CID7199329
Molecular FormulaC20H26N5O3S+
Molecular Weight416.53 g/mol
Exact Mass416.18
IUPAC Name1-[4-[(R)-(4-ethoxyphenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperazin-4-ium-1-yl]ethanone
SMILESCCOc1ccc([C@H](c2sc3nc(C)nn3c2O)[NH+]2CCN(C(C)=O)CC2)cc1
InChIInChI=1S/C20H25N5O3S/c1-4-28-16-7-5-15(6-8-16)17(24-11-9-23(10-12-24)14(3)26)18-19(27)25-20(29-18)21-13(2)22-25/h5-8,17,27H,4,9-12H2,1-3H3/p+1/t17-/m1/s1
InChIKeyKNRNCEJFTKOHBO-QGZVFWFLSA-O
XLogP1.04
TPSA84.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[(R)-(4-ethoxyphenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperazin-4-ium-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[(R)-(4-ethoxyphenyl)-morpholin-4-ium-4-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7199162
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)-(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-[(R)-(4-ethylpiperazine-1,4-diium-1-yl)-(4-methylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7104819
2-methyl-5-[(S)-(4-methylphenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7104813
5-[(R)-(4-ethylpiperazine-1,4-diium-1-yl)-(4-fluorophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7105147
2-methyl-5-[(R)-phenyl(piperidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7104709
5-[(S)-(4-ethoxy-3-methoxyphenyl)-(4-methylpiperidin-1-ium-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7199052
5-[(4-ethoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16807745
5-[(R)-(4-ethoxyphenyl)-(4-hydroxypiperidin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7199382

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(R)-(4-ethoxyphenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperazin-4-ium-1-yl]ethanone?
The IUPAC name of 1-[4-[(R)-(4-ethoxyphenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperazin-4-ium-1-yl]ethanone (CID 7199329) is 1-[4-[(R)-(4-ethoxyphenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperazin-4-ium-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(R)-(4-ethoxyphenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperazin-4-ium-1-yl]ethanone?
The canonical SMILES for 1-[4-[(R)-(4-ethoxyphenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperazin-4-ium-1-yl]ethanone is CCOc1ccc([C@H](c2sc3nc(C)nn3c2O)[NH+]2CCN(C(C)=O)CC2)cc1.
What is the InChIKey of 1-[4-[(R)-(4-ethoxyphenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperazin-4-ium-1-yl]ethanone?
The InChIKey is KNRNCEJFTKOHBO-QGZVFWFLSA-O. The full InChI is InChI=1S/C20H25N5O3S/c1-4-28-16-7-5-15(6-8-16)17(24-11-9-23(10-12-24)14(3)26)18-19(27)25-20(29-18)21-13(2)22-25/h5-8,17,27H,4,9-12H2,1-3H3/p+1/t17-/m1/s1.
What are the key properties of 1-[4-[(R)-(4-ethoxyphenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperazin-4-ium-1-yl]ethanone?
1-[4-[(R)-(4-ethoxyphenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperazin-4-ium-1-yl]ethanone has a molecular weight of 416.53 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(R)-(4-ethoxyphenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperazin-4-ium-1-yl]ethanone is sourced from PubChem (CID 7199329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).