2-(2-chloroethyl)-5-(4-methylpiperazin-1-yl)-1,3,4-oxadiazole

C9H15ClN4O — CID 106956316

IUPAC2-(2-chloroethyl)-5-(4-methylpiperazin-1-yl)-1,3,4-oxadiazole
SMILESCN1CCN(c2nnc(CCCl)o2)CC1
InChIInChI=1S/C9H15ClN4O/c1-13-4-6-14(7-5-13)9-12-11-8(15-9)2-3-10/h2-7H2,1H3
InChIKeyXTJXAKGXRXXSIY-UHFFFAOYSA-N
MW230.70 g/mol
LogP0.60
Rot. Bonds3

About 2-(2-chloroethyl)-5-(4-methylpiperazin-1-yl)-1,3,4-oxadiazole

2-(2-chloroethyl)-5-(4-methylpiperazin-1-yl)-1,3,4-oxadiazole (PubChem CID 106956316) has the molecular formula C9H15ClN4O and a molecular weight of 230.70 g/mol. Its IUPAC name is 2-(2-chloroethyl)-5-(4-methylpiperazin-1-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-5-(4-methylpiperazin-1-yl)-1,3,4-oxadiazole
PubChem CID106956316
Molecular FormulaC9H15ClN4O
Molecular Weight230.70 g/mol
Exact Mass230.09
IUPAC Name2-(2-chloroethyl)-5-(4-methylpiperazin-1-yl)-1,3,4-oxadiazole
SMILESCN1CCN(c2nnc(CCCl)o2)CC1
InChIInChI=1S/C9H15ClN4O/c1-13-4-6-14(7-5-13)9-12-11-8(15-9)2-3-10/h2-7H2,1H3
InChIKeyXTJXAKGXRXXSIY-UHFFFAOYSA-N
XLogP0.60
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.70
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(2-chloroethyl)-5-(4-methylpiperazin-1-yl)-1,3,4-oxadiazole with MolForge

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

Launch Full Analysis

Related Compounds

2-[4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]-N,N-dimethylethanamine
CID 106957559
2-(2-chloroethyl)-5-(4,4-dimethylpiperidin-1-yl)-1,3,4-oxadiazole
CID 106957615
2-(2-chloroethyl)-5-(4-ethyl-4-methylpiperidin-1-yl)-1,3,4-oxadiazole
CID 106957628
2-(2-chloroethyl)-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3,4-oxadiazole
CID 106959086
1-[1-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]piperidin-4-yl]ethanol
CID 106959217
2-(2-chloroethyl)-5-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3,4-oxadiazole
CID 106958049
2-(2-chloroethyl)-5-(2,6-dimethylthiomorpholin-4-yl)-1,3,4-oxadiazole
CID 106957832
1-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-3-methylpiperidin-3-ol
CID 106958664
2-(2-chloroethyl)-5-(3-propylpyrrolidin-1-yl)-1,3,4-oxadiazole
CID 106958438
2-(3-azabicyclo[4.1.0]heptan-3-yl)-5-(2-chloroethyl)-1,3,4-oxadiazole
CID 164645456
2-(2-chloroethyl)-5-(2-methylpiperidin-1-yl)-1,3,4-oxadiazole
CID 106956310
2-(chloromethyl)-5-(4-methylsulfonylpiperazin-1-yl)-1,3,4-oxadiazole
CID 106957650

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-5-(4-methylpiperazin-1-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(2-chloroethyl)-5-(4-methylpiperazin-1-yl)-1,3,4-oxadiazole (CID 106956316) is 2-(2-chloroethyl)-5-(4-methylpiperazin-1-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-chloroethyl)-5-(4-methylpiperazin-1-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-chloroethyl)-5-(4-methylpiperazin-1-yl)-1,3,4-oxadiazole is CN1CCN(c2nnc(CCCl)o2)CC1.
What is the InChIKey of 2-(2-chloroethyl)-5-(4-methylpiperazin-1-yl)-1,3,4-oxadiazole?
The InChIKey is XTJXAKGXRXXSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN4O/c1-13-4-6-14(7-5-13)9-12-11-8(15-9)2-3-10/h2-7H2,1H3.
What are the key properties of 2-(2-chloroethyl)-5-(4-methylpiperazin-1-yl)-1,3,4-oxadiazole?
2-(2-chloroethyl)-5-(4-methylpiperazin-1-yl)-1,3,4-oxadiazole has a molecular weight of 230.70 g/mol, XLogP of 0.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-5-(4-methylpiperazin-1-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 106956316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).