3-methyl-6-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C16H19N5O2S2 — CID 110405335

IUPAC3-methyl-6-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1ccccc1S(=O)(=O)N1CCC(c2nn3c(C)nnc3s2)CC1
InChIInChI=1S/C16H19N5O2S2/c1-11-5-3-4-6-14(11)25(22,23)20-9-7-13(8-10-20)15-19-21-12(2)17-18-16(21)24-15/h3-6,13H,7-10H2,1-2H3
InChIKeyOTIUFOGBVGOGAG-UHFFFAOYSA-N
MW377.50 g/mol
LogP2.37
Rot. Bonds3

About 3-methyl-6-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-methyl-6-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 110405335) has the molecular formula C16H19N5O2S2 and a molecular weight of 377.50 g/mol. Its IUPAC name is 3-methyl-6-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-methyl-6-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID110405335
Molecular FormulaC16H19N5O2S2
Molecular Weight377.50 g/mol
Exact Mass377.10
IUPAC Name3-methyl-6-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1ccccc1S(=O)(=O)N1CCC(c2nn3c(C)nnc3s2)CC1
InChIInChI=1S/C16H19N5O2S2/c1-11-5-3-4-6-14(11)25(22,23)20-9-7-13(8-10-20)15-19-21-12(2)17-18-16(21)24-15/h3-6,13H,7-10H2,1-2H3
InChIKeyOTIUFOGBVGOGAG-UHFFFAOYSA-N
XLogP2.37
TPSA80.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.50
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-yl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 110405331
1-(2-methylphenyl)sulfonylaziridine
CID 22214975
(3,4-dichlorophenyl)-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]methanone
CID 110405257
3-(furan-2-yl)-1-(2-methylphenyl)sulfonylpyrrolidine
CID 110423892
7-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]pyrazolo[1,5-a]pyrimidine
CID 110091226
(3S)-1-(2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 79031477
(3R)-1-(2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 66291101
2-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-5-ethyl-1,3,4-thiadiazole
CID 30864223
4-methyl-5-[(3S)-1-(2-methylphenyl)sulfonylpyrrolidin-3-yl]-1H-pyrazole
CID 125005055
3-tert-butyl-1-(2-methylphenyl)sulfonylpyrrolidine
CID 113415005
2-[1-(benzenesulfonyl)piperidin-4-yl]-5-cyclopropyl-1,3,4-thiadiazole
CID 30864238
1,3,5-tris[(2-methylphenyl)sulfonyl]-1,3,5-triazinane
CID 562883

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-methyl-6-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 110405335) is 3-methyl-6-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-methyl-6-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-methyl-6-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1ccccc1S(=O)(=O)N1CCC(c2nn3c(C)nnc3s2)CC1.
What is the InChIKey of 3-methyl-6-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is OTIUFOGBVGOGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2S2/c1-11-5-3-4-6-14(11)25(22,23)20-9-7-13(8-10-20)15-19-21-12(2)17-18-16(21)24-15/h3-6,13H,7-10H2,1-2H3.
What are the key properties of 3-methyl-6-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-methyl-6-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 377.50 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 110405335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).