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

C8H12BrN3S — CID 80674326

IUPAC2-(4-bromopiperidin-1-yl)-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(N2CCC(Br)CC2)s1
InChIInChI=1S/C8H12BrN3S/c1-6-10-11-8(13-6)12-4-2-7(9)3-5-12/h7H,2-5H2,1H3
InChIKeyBEFSXYKMFMBDBL-UHFFFAOYSA-N
MW262.18 g/mol
LogP2.21
Rot. Bonds1

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

2-(4-bromopiperidin-1-yl)-5-methyl-1,3,4-thiadiazole (PubChem CID 80674326) has the molecular formula C8H12BrN3S and a molecular weight of 262.18 g/mol. Its IUPAC name is 2-(4-bromopiperidin-1-yl)-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(4-bromopiperidin-1-yl)-5-methyl-1,3,4-thiadiazole
PubChem CID80674326
Molecular FormulaC8H12BrN3S
Molecular Weight262.18 g/mol
Exact Mass260.99
IUPAC Name2-(4-bromopiperidin-1-yl)-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(N2CCC(Br)CC2)s1
InChIInChI=1S/C8H12BrN3S/c1-6-10-11-8(13-6)12-4-2-7(9)3-5-12/h7H,2-5H2,1H3
InChIKeyBEFSXYKMFMBDBL-UHFFFAOYSA-N
XLogP2.21
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.18
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-bromopiperidin-1-yl)-5-methyl-1,3,4-thiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromopiperidin-1-yl)-5-methyl-1,3,4-thiadiazole?
The IUPAC name of 2-(4-bromopiperidin-1-yl)-5-methyl-1,3,4-thiadiazole (CID 80674326) is 2-(4-bromopiperidin-1-yl)-5-methyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-(4-bromopiperidin-1-yl)-5-methyl-1,3,4-thiadiazole?
The canonical SMILES for 2-(4-bromopiperidin-1-yl)-5-methyl-1,3,4-thiadiazole is Cc1nnc(N2CCC(Br)CC2)s1.
What is the InChIKey of 2-(4-bromopiperidin-1-yl)-5-methyl-1,3,4-thiadiazole?
The InChIKey is BEFSXYKMFMBDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3S/c1-6-10-11-8(13-6)12-4-2-7(9)3-5-12/h7H,2-5H2,1H3.
What are the key properties of 2-(4-bromopiperidin-1-yl)-5-methyl-1,3,4-thiadiazole?
2-(4-bromopiperidin-1-yl)-5-methyl-1,3,4-thiadiazole has a molecular weight of 262.18 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromopiperidin-1-yl)-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 80674326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).