6-(3,4-diethoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C19H25N5O4S2 — CID 131953326

IUPAC6-(3,4-diethoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCOc1ccc(-c2nn3c(C4CCN(S(C)(=O)=O)CC4)nnc3s2)cc1OCC
InChIInChI=1S/C19H25N5O4S2/c1-4-27-15-7-6-14(12-16(15)28-5-2)18-22-24-17(20-21-19(24)29-18)13-8-10-23(11-9-13)30(3,25)26/h6-7,12-13H,4-5,8-11H2,1-3H3
InChIKeyWYBDIHRLMSMCRK-UHFFFAOYSA-N
MW451.57 g/mol
LogP2.79
Rot. Bonds7

About 6-(3,4-diethoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(3,4-diethoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 131953326) has the molecular formula C19H25N5O4S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is 6-(3,4-diethoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(3,4-diethoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID131953326
Molecular FormulaC19H25N5O4S2
Molecular Weight451.57 g/mol
Exact Mass451.13
IUPAC Name6-(3,4-diethoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCOc1ccc(-c2nn3c(C4CCN(S(C)(=O)=O)CC4)nnc3s2)cc1OCC
InChIInChI=1S/C19H25N5O4S2/c1-4-27-15-7-6-14(12-16(15)28-5-2)18-22-24-17(20-21-19(24)29-18)13-8-10-23(11-9-13)30(3,25)26/h6-7,12-13H,4-5,8-11H2,1-3H3
InChIKeyWYBDIHRLMSMCRK-UHFFFAOYSA-N
XLogP2.79
TPSA98.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-diethoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(3,4-diethoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 131953326) is 6-(3,4-diethoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(3,4-diethoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(3,4-diethoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCOc1ccc(-c2nn3c(C4CCN(S(C)(=O)=O)CC4)nnc3s2)cc1OCC.
What is the InChIKey of 6-(3,4-diethoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is WYBDIHRLMSMCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O4S2/c1-4-27-15-7-6-14(12-16(15)28-5-2)18-22-24-17(20-21-19(24)29-18)13-8-10-23(11-9-13)30(3,25)26/h6-7,12-13H,4-5,8-11H2,1-3H3.
What are the key properties of 6-(3,4-diethoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(3,4-diethoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 451.57 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-diethoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 131953326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).