2-(4-benzyl-2-methylpiperazin-1-yl)-5-bromo-1,3,4-thiadiazole

C14H17BrN4S — CID 130766066

IUPAC2-(4-benzyl-2-methylpiperazin-1-yl)-5-bromo-1,3,4-thiadiazole
SMILESCC1CN(Cc2ccccc2)CCN1c1nnc(Br)s1
InChIInChI=1S/C14H17BrN4S/c1-11-9-18(10-12-5-3-2-4-6-12)7-8-19(11)14-17-16-13(15)20-14/h2-6,11H,7-10H2,1H3
InChIKeyAPCGMTDUOZZZAT-UHFFFAOYSA-N
MW353.29 g/mol
LogP3.01
Rot. Bonds3

About 2-(4-benzyl-2-methylpiperazin-1-yl)-5-bromo-1,3,4-thiadiazole

2-(4-benzyl-2-methylpiperazin-1-yl)-5-bromo-1,3,4-thiadiazole (PubChem CID 130766066) has the molecular formula C14H17BrN4S and a molecular weight of 353.29 g/mol. Its IUPAC name is 2-(4-benzyl-2-methylpiperazin-1-yl)-5-bromo-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(4-benzyl-2-methylpiperazin-1-yl)-5-bromo-1,3,4-thiadiazole
PubChem CID130766066
Molecular FormulaC14H17BrN4S
Molecular Weight353.29 g/mol
Exact Mass352.04
IUPAC Name2-(4-benzyl-2-methylpiperazin-1-yl)-5-bromo-1,3,4-thiadiazole
SMILESCC1CN(Cc2ccccc2)CCN1c1nnc(Br)s1
InChIInChI=1S/C14H17BrN4S/c1-11-9-18(10-12-5-3-2-4-6-12)7-8-19(11)14-17-16-13(15)20-14/h2-6,11H,7-10H2,1H3
InChIKeyAPCGMTDUOZZZAT-UHFFFAOYSA-N
XLogP3.01
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(4-benzyl-2-methylpiperazin-1-yl)-5-bromo-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-benzyl-2-methylpiperazin-1-yl)-5-bromo-1,3,4-thiadiazole?
The IUPAC name of 2-(4-benzyl-2-methylpiperazin-1-yl)-5-bromo-1,3,4-thiadiazole (CID 130766066) is 2-(4-benzyl-2-methylpiperazin-1-yl)-5-bromo-1,3,4-thiadiazole.
What is the SMILES notation for 2-(4-benzyl-2-methylpiperazin-1-yl)-5-bromo-1,3,4-thiadiazole?
The canonical SMILES for 2-(4-benzyl-2-methylpiperazin-1-yl)-5-bromo-1,3,4-thiadiazole is CC1CN(Cc2ccccc2)CCN1c1nnc(Br)s1.
What is the InChIKey of 2-(4-benzyl-2-methylpiperazin-1-yl)-5-bromo-1,3,4-thiadiazole?
The InChIKey is APCGMTDUOZZZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4S/c1-11-9-18(10-12-5-3-2-4-6-12)7-8-19(11)14-17-16-13(15)20-14/h2-6,11H,7-10H2,1H3.
What are the key properties of 2-(4-benzyl-2-methylpiperazin-1-yl)-5-bromo-1,3,4-thiadiazole?
2-(4-benzyl-2-methylpiperazin-1-yl)-5-bromo-1,3,4-thiadiazole has a molecular weight of 353.29 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-2-methylpiperazin-1-yl)-5-bromo-1,3,4-thiadiazole is sourced from PubChem (CID 130766066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).