5-(3-bromopiperidin-1-yl)-1,2,4-thiadiazole

C7H10BrN3S — CID 80672029

IUPAC5-(3-bromopiperidin-1-yl)-1,2,4-thiadiazole
SMILESBrC1CCCN(c2ncns2)C1
InChIInChI=1S/C7H10BrN3S/c8-6-2-1-3-11(4-6)7-9-5-10-12-7/h5-6H,1-4H2
InChIKeyXEOZIAPZIYAYFJ-UHFFFAOYSA-N
MW248.15 g/mol
LogP1.90
Rot. Bonds1

About 5-(3-bromopiperidin-1-yl)-1,2,4-thiadiazole

5-(3-bromopiperidin-1-yl)-1,2,4-thiadiazole (PubChem CID 80672029) has the molecular formula C7H10BrN3S and a molecular weight of 248.15 g/mol. Its IUPAC name is 5-(3-bromopiperidin-1-yl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(3-bromopiperidin-1-yl)-1,2,4-thiadiazole
PubChem CID80672029
Molecular FormulaC7H10BrN3S
Molecular Weight248.15 g/mol
Exact Mass246.98
IUPAC Name5-(3-bromopiperidin-1-yl)-1,2,4-thiadiazole
SMILESBrC1CCCN(c2ncns2)C1
InChIInChI=1S/C7H10BrN3S/c8-6-2-1-3-11(4-6)7-9-5-10-12-7/h5-6H,1-4H2
InChIKeyXEOZIAPZIYAYFJ-UHFFFAOYSA-N
XLogP1.90
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.15
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromopiperidin-1-yl)-1,2,4-thiadiazole?
The IUPAC name of 5-(3-bromopiperidin-1-yl)-1,2,4-thiadiazole (CID 80672029) is 5-(3-bromopiperidin-1-yl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-(3-bromopiperidin-1-yl)-1,2,4-thiadiazole?
The canonical SMILES for 5-(3-bromopiperidin-1-yl)-1,2,4-thiadiazole is BrC1CCCN(c2ncns2)C1.
What is the InChIKey of 5-(3-bromopiperidin-1-yl)-1,2,4-thiadiazole?
The InChIKey is XEOZIAPZIYAYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrN3S/c8-6-2-1-3-11(4-6)7-9-5-10-12-7/h5-6H,1-4H2.
What are the key properties of 5-(3-bromopiperidin-1-yl)-1,2,4-thiadiazole?
5-(3-bromopiperidin-1-yl)-1,2,4-thiadiazole has a molecular weight of 248.15 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromopiperidin-1-yl)-1,2,4-thiadiazole is sourced from PubChem (CID 80672029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).