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

C18H23N5O3S2 — CID 131953386

IUPAC6-[(3,4-dimethylphenoxy)methyl]-3-(1-methylsulfonylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1ccc(OCc2nn3c(C4CCCN(S(C)(=O)=O)C4)nnc3s2)cc1C
InChIInChI=1S/C18H23N5O3S2/c1-12-6-7-15(9-13(12)2)26-11-16-21-23-17(19-20-18(23)27-16)14-5-4-8-22(10-14)28(3,24)25/h6-7,9,14H,4-5,8,10-11H2,1-3H3
InChIKeyAVYXQQNTCFATKK-UHFFFAOYSA-N
MW421.55 g/mol
LogP2.52
Rot. Bonds5

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

6-[(3,4-dimethylphenoxy)methyl]-3-(1-methylsulfonylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 131953386) has the molecular formula C18H23N5O3S2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 6-[(3,4-dimethylphenoxy)methyl]-3-(1-methylsulfonylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[(3,4-dimethylphenoxy)methyl]-3-(1-methylsulfonylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID131953386
Molecular FormulaC18H23N5O3S2
Molecular Weight421.55 g/mol
Exact Mass421.12
IUPAC Name6-[(3,4-dimethylphenoxy)methyl]-3-(1-methylsulfonylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1ccc(OCc2nn3c(C4CCCN(S(C)(=O)=O)C4)nnc3s2)cc1C
InChIInChI=1S/C18H23N5O3S2/c1-12-6-7-15(9-13(12)2)26-11-16-21-23-17(19-20-18(23)27-16)14-5-4-8-22(10-14)28(3,24)25/h6-7,9,14H,4-5,8,10-11H2,1-3H3
InChIKeyAVYXQQNTCFATKK-UHFFFAOYSA-N
XLogP2.52
TPSA89.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-dimethylphenoxy)methyl]-3-(1-methylsulfonylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-[(3,4-dimethylphenoxy)methyl]-3-(1-methylsulfonylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 131953386) is 6-[(3,4-dimethylphenoxy)methyl]-3-(1-methylsulfonylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-[(3,4-dimethylphenoxy)methyl]-3-(1-methylsulfonylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[(3,4-dimethylphenoxy)methyl]-3-(1-methylsulfonylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1ccc(OCc2nn3c(C4CCCN(S(C)(=O)=O)C4)nnc3s2)cc1C.
What is the InChIKey of 6-[(3,4-dimethylphenoxy)methyl]-3-(1-methylsulfonylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is AVYXQQNTCFATKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3S2/c1-12-6-7-15(9-13(12)2)26-11-16-21-23-17(19-20-18(23)27-16)14-5-4-8-22(10-14)28(3,24)25/h6-7,9,14H,4-5,8,10-11H2,1-3H3.
What are the key properties of 6-[(3,4-dimethylphenoxy)methyl]-3-(1-methylsulfonylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-[(3,4-dimethylphenoxy)methyl]-3-(1-methylsulfonylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 421.55 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-dimethylphenoxy)methyl]-3-(1-methylsulfonylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 131953386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).