3-(2-methylimidazo[1,2-a]pyridin-3-yl)-6-[(5-methyl-2-propan-2-ylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C22H22N6OS — CID 100828070

IUPAC3-(2-methylimidazo[1,2-a]pyridin-3-yl)-6-[(5-methyl-2-propan-2-ylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1ccc(C(C)C)c(OCc2nn3c(-c4c(C)nc5ccccn45)nnc3s2)c1
InChIInChI=1S/C22H22N6OS/c1-13(2)16-9-8-14(3)11-17(16)29-12-19-26-28-21(24-25-22(28)30-19)20-15(4)23-18-7-5-6-10-27(18)20/h5-11,13H,12H2,1-4H3
InChIKeyLGGMHRWEPNGQIG-UHFFFAOYSA-N
MW418.53 g/mol
LogP4.82
Rot. Bonds5

About 3-(2-methylimidazo[1,2-a]pyridin-3-yl)-6-[(5-methyl-2-propan-2-ylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(2-methylimidazo[1,2-a]pyridin-3-yl)-6-[(5-methyl-2-propan-2-ylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 100828070) has the molecular formula C22H22N6OS and a molecular weight of 418.53 g/mol. Its IUPAC name is 3-(2-methylimidazo[1,2-a]pyridin-3-yl)-6-[(5-methyl-2-propan-2-ylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(2-methylimidazo[1,2-a]pyridin-3-yl)-6-[(5-methyl-2-propan-2-ylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID100828070
Molecular FormulaC22H22N6OS
Molecular Weight418.53 g/mol
Exact Mass418.16
IUPAC Name3-(2-methylimidazo[1,2-a]pyridin-3-yl)-6-[(5-methyl-2-propan-2-ylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1ccc(C(C)C)c(OCc2nn3c(-c4c(C)nc5ccccn45)nnc3s2)c1
InChIInChI=1S/C22H22N6OS/c1-13(2)16-9-8-14(3)11-17(16)29-12-19-26-28-21(24-25-22(28)30-19)20-15(4)23-18-7-5-6-10-27(18)20/h5-11,13H,12H2,1-4H3
InChIKeyLGGMHRWEPNGQIG-UHFFFAOYSA-N
XLogP4.82
TPSA69.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-(2-methylimidazo[1,2-a]pyridin-3-yl)-6-[(3-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 100828048
6-[(2,4-dibromo-6-methylphenoxy)methyl]-3-(2-methylimidazo[1,2-a]pyridin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 100828077
6-(2,2-diphenylethyl)-3-(2-methylimidazo[1,2-a]pyridin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 100828039
3-(2-methylimidazo[1,2-a]pyridin-3-yl)-6-(5-propan-2-yl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 100828136
6-(3-iodophenyl)-3-(2-methylimidazo[1,2-a]pyridin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 100827975
6-(1,1-diphenylethyl)-3-(2-methylimidazo[1,2-a]pyridin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 100828038
6-(furan-2-yl)-3-(2-methylimidazo[1,2-a]pyridin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 100828104
6-[2-(4-methoxyphenyl)ethenyl]-3-(2-methylimidazo[1,2-a]pyridin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 171132486
6-[(2-chlorophenoxy)methyl]-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 7313671
3-(2-methylimidazo[1,2-a]pyridin-3-yl)-6-quinolin-8-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 100828128
3-(3,4-dimethoxyphenyl)-6-[(2-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 4895078
3-(4-chlorophenyl)-6-[(2-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 3163895

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylimidazo[1,2-a]pyridin-3-yl)-6-[(5-methyl-2-propan-2-ylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(2-methylimidazo[1,2-a]pyridin-3-yl)-6-[(5-methyl-2-propan-2-ylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 100828070) is 3-(2-methylimidazo[1,2-a]pyridin-3-yl)-6-[(5-methyl-2-propan-2-ylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(2-methylimidazo[1,2-a]pyridin-3-yl)-6-[(5-methyl-2-propan-2-ylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(2-methylimidazo[1,2-a]pyridin-3-yl)-6-[(5-methyl-2-propan-2-ylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1ccc(C(C)C)c(OCc2nn3c(-c4c(C)nc5ccccn45)nnc3s2)c1.
What is the InChIKey of 3-(2-methylimidazo[1,2-a]pyridin-3-yl)-6-[(5-methyl-2-propan-2-ylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is LGGMHRWEPNGQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6OS/c1-13(2)16-9-8-14(3)11-17(16)29-12-19-26-28-21(24-25-22(28)30-19)20-15(4)23-18-7-5-6-10-27(18)20/h5-11,13H,12H2,1-4H3.
What are the key properties of 3-(2-methylimidazo[1,2-a]pyridin-3-yl)-6-[(5-methyl-2-propan-2-ylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(2-methylimidazo[1,2-a]pyridin-3-yl)-6-[(5-methyl-2-propan-2-ylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 418.53 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylimidazo[1,2-a]pyridin-3-yl)-6-[(5-methyl-2-propan-2-ylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 100828070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).