5-(3,5-dimethylpiperidin-1-yl)-3-methylsulfanyloxy-1,2,4-thiadiazole;5-(3,5-dimethylpiperidin-1-yl)-3-methyl-1,2,4-thiadiazole

C20H34N6OS3 — CID 161001364

IUPAC5-(3,5-dimethylpiperidin-1-yl)-3-methylsulfanyloxy-1,2,4-thiadiazole;5-(3,5-dimethylpiperidin-1-yl)-3-methyl-1,2,4-thiadiazole
SMILESCSOc1nsc(N2CC(C)CC(C)C2)n1.Cc1nsc(N2CC(C)CC(C)C2)n1
InChIInChI=1S/C10H17N3OS2.C10H17N3S/c1-7-4-8(2)6-13(5-7)10-11-9(12-16-10)14-15-3;1-7-4-8(2)6-13(5-7)10-11-9(3)12-14-10/h7-8H,4-6H2,1-3H3;7-8H,4-6H2,1-3H3
InChIKeyTVXQBAAJXNPHAM-UHFFFAOYSA-N
MW470.73 g/mol
LogP5.01
Rot. Bonds4

About 5-(3,5-dimethylpiperidin-1-yl)-3-methylsulfanyloxy-1,2,4-thiadiazole;5-(3,5-dimethylpiperidin-1-yl)-3-methyl-1,2,4-thiadiazole

5-(3,5-dimethylpiperidin-1-yl)-3-methylsulfanyloxy-1,2,4-thiadiazole;5-(3,5-dimethylpiperidin-1-yl)-3-methyl-1,2,4-thiadiazole (PubChem CID 161001364) has the molecular formula C20H34N6OS3 and a molecular weight of 470.73 g/mol. Its IUPAC name is 5-(3,5-dimethylpiperidin-1-yl)-3-methylsulfanyloxy-1,2,4-thiadiazole;5-(3,5-dimethylpiperidin-1-yl)-3-methyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(3,5-dimethylpiperidin-1-yl)-3-methylsulfanyloxy-1,2,4-thiadiazole;5-(3,5-dimethylpiperidin-1-yl)-3-methyl-1,2,4-thiadiazole
PubChem CID161001364
Molecular FormulaC20H34N6OS3
Molecular Weight470.73 g/mol
Exact Mass470.20
IUPAC Name5-(3,5-dimethylpiperidin-1-yl)-3-methylsulfanyloxy-1,2,4-thiadiazole;5-(3,5-dimethylpiperidin-1-yl)-3-methyl-1,2,4-thiadiazole
SMILESCSOc1nsc(N2CC(C)CC(C)C2)n1.Cc1nsc(N2CC(C)CC(C)C2)n1
InChIInChI=1S/C10H17N3OS2.C10H17N3S/c1-7-4-8(2)6-13(5-7)10-11-9(12-16-10)14-15-3;1-7-4-8(2)6-13(5-7)10-11-9(3)12-14-10/h7-8H,4-6H2,1-3H3;7-8H,4-6H2,1-3H3
InChIKeyTVXQBAAJXNPHAM-UHFFFAOYSA-N
XLogP5.01
TPSA67.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.73
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethylpiperidin-1-yl)-3-methylsulfanyloxy-1,2,4-thiadiazole;5-(3,5-dimethylpiperidin-1-yl)-3-methyl-1,2,4-thiadiazole?
The IUPAC name of 5-(3,5-dimethylpiperidin-1-yl)-3-methylsulfanyloxy-1,2,4-thiadiazole;5-(3,5-dimethylpiperidin-1-yl)-3-methyl-1,2,4-thiadiazole (CID 161001364) is 5-(3,5-dimethylpiperidin-1-yl)-3-methylsulfanyloxy-1,2,4-thiadiazole;5-(3,5-dimethylpiperidin-1-yl)-3-methyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-(3,5-dimethylpiperidin-1-yl)-3-methylsulfanyloxy-1,2,4-thiadiazole;5-(3,5-dimethylpiperidin-1-yl)-3-methyl-1,2,4-thiadiazole?
The canonical SMILES for 5-(3,5-dimethylpiperidin-1-yl)-3-methylsulfanyloxy-1,2,4-thiadiazole;5-(3,5-dimethylpiperidin-1-yl)-3-methyl-1,2,4-thiadiazole is CSOc1nsc(N2CC(C)CC(C)C2)n1.Cc1nsc(N2CC(C)CC(C)C2)n1.
What is the InChIKey of 5-(3,5-dimethylpiperidin-1-yl)-3-methylsulfanyloxy-1,2,4-thiadiazole;5-(3,5-dimethylpiperidin-1-yl)-3-methyl-1,2,4-thiadiazole?
The InChIKey is TVXQBAAJXNPHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3OS2.C10H17N3S/c1-7-4-8(2)6-13(5-7)10-11-9(12-16-10)14-15-3;1-7-4-8(2)6-13(5-7)10-11-9(3)12-14-10/h7-8H,4-6H2,1-3H3;7-8H,4-6H2,1-3H3.
What are the key properties of 5-(3,5-dimethylpiperidin-1-yl)-3-methylsulfanyloxy-1,2,4-thiadiazole;5-(3,5-dimethylpiperidin-1-yl)-3-methyl-1,2,4-thiadiazole?
5-(3,5-dimethylpiperidin-1-yl)-3-methylsulfanyloxy-1,2,4-thiadiazole;5-(3,5-dimethylpiperidin-1-yl)-3-methyl-1,2,4-thiadiazole has a molecular weight of 470.73 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethylpiperidin-1-yl)-3-methylsulfanyloxy-1,2,4-thiadiazole;5-(3,5-dimethylpiperidin-1-yl)-3-methyl-1,2,4-thiadiazole is sourced from PubChem (CID 161001364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).