5-(3,5-dimethylpiperidin-1-yl)-3-prop-2-ynoxy-1,2,4-thiadiazole

C12H17N3OS — CID 58792115

IUPAC5-(3,5-dimethylpiperidin-1-yl)-3-prop-2-ynoxy-1,2,4-thiadiazole
SMILESC#CCOc1nsc(N2CC(C)CC(C)C2)n1
InChIInChI=1S/C12H17N3OS/c1-4-5-16-11-13-12(17-14-11)15-7-9(2)6-10(3)8-15/h1,9-10H,5-8H2,2-3H3
InChIKeyCDUWVHMMJCAJEB-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.03
Rot. Bonds3

About 5-(3,5-dimethylpiperidin-1-yl)-3-prop-2-ynoxy-1,2,4-thiadiazole

5-(3,5-dimethylpiperidin-1-yl)-3-prop-2-ynoxy-1,2,4-thiadiazole (PubChem CID 58792115) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is 5-(3,5-dimethylpiperidin-1-yl)-3-prop-2-ynoxy-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(3,5-dimethylpiperidin-1-yl)-3-prop-2-ynoxy-1,2,4-thiadiazole
PubChem CID58792115
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name5-(3,5-dimethylpiperidin-1-yl)-3-prop-2-ynoxy-1,2,4-thiadiazole
SMILESC#CCOc1nsc(N2CC(C)CC(C)C2)n1
InChIInChI=1S/C12H17N3OS/c1-4-5-16-11-13-12(17-14-11)15-7-9(2)6-10(3)8-15/h1,9-10H,5-8H2,2-3H3
InChIKeyCDUWVHMMJCAJEB-UHFFFAOYSA-N
XLogP2.03
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethylpiperidin-1-yl)-3-prop-2-ynoxy-1,2,4-thiadiazole?
The IUPAC name of 5-(3,5-dimethylpiperidin-1-yl)-3-prop-2-ynoxy-1,2,4-thiadiazole (CID 58792115) is 5-(3,5-dimethylpiperidin-1-yl)-3-prop-2-ynoxy-1,2,4-thiadiazole.
What is the SMILES notation for 5-(3,5-dimethylpiperidin-1-yl)-3-prop-2-ynoxy-1,2,4-thiadiazole?
The canonical SMILES for 5-(3,5-dimethylpiperidin-1-yl)-3-prop-2-ynoxy-1,2,4-thiadiazole is C#CCOc1nsc(N2CC(C)CC(C)C2)n1.
What is the InChIKey of 5-(3,5-dimethylpiperidin-1-yl)-3-prop-2-ynoxy-1,2,4-thiadiazole?
The InChIKey is CDUWVHMMJCAJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-4-5-16-11-13-12(17-14-11)15-7-9(2)6-10(3)8-15/h1,9-10H,5-8H2,2-3H3.
What are the key properties of 5-(3,5-dimethylpiperidin-1-yl)-3-prop-2-ynoxy-1,2,4-thiadiazole?
5-(3,5-dimethylpiperidin-1-yl)-3-prop-2-ynoxy-1,2,4-thiadiazole has a molecular weight of 251.35 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethylpiperidin-1-yl)-3-prop-2-ynoxy-1,2,4-thiadiazole is sourced from PubChem (CID 58792115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).