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

C11H18ClN3O — CID 106958438

IUPAC2-(2-chloroethyl)-5-(3-propylpyrrolidin-1-yl)-1,3,4-oxadiazole
SMILESCCCC1CCN(c2nnc(CCCl)o2)C1
InChIInChI=1S/C11H18ClN3O/c1-2-3-9-5-7-15(8-9)11-14-13-10(16-11)4-6-12/h9H,2-8H2,1H3
InChIKeyJKIPKBSWQUFKHL-UHFFFAOYSA-N
MW243.74 g/mol
LogP2.48
Rot. Bonds5

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

2-(2-chloroethyl)-5-(3-propylpyrrolidin-1-yl)-1,3,4-oxadiazole (PubChem CID 106958438) has the molecular formula C11H18ClN3O and a molecular weight of 243.74 g/mol. Its IUPAC name is 2-(2-chloroethyl)-5-(3-propylpyrrolidin-1-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-5-(3-propylpyrrolidin-1-yl)-1,3,4-oxadiazole
PubChem CID106958438
Molecular FormulaC11H18ClN3O
Molecular Weight243.74 g/mol
Exact Mass243.11
IUPAC Name2-(2-chloroethyl)-5-(3-propylpyrrolidin-1-yl)-1,3,4-oxadiazole
SMILESCCCC1CCN(c2nnc(CCCl)o2)C1
InChIInChI=1S/C11H18ClN3O/c1-2-3-9-5-7-15(8-9)11-14-13-10(16-11)4-6-12/h9H,2-8H2,1H3
InChIKeyJKIPKBSWQUFKHL-UHFFFAOYSA-N
XLogP2.48
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.74
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-azabicyclo[4.1.0]heptan-3-yl)-5-(2-chloroethyl)-1,3,4-oxadiazole
CID 164645456
[1-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]piperidin-4-yl]methanol
CID 106956508
2-(2-chloroethyl)-5-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3,4-oxadiazole
CID 106958049
1-[1-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]piperidin-4-yl]ethanol
CID 106959217
N-[[5-(4-propylpiperidin-1-yl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 106960424
2-(2-chloroethyl)-5-(4,4-dimethylpiperidin-1-yl)-1,3,4-oxadiazole
CID 106957615
2-(2-chloroethyl)-5-(4-methylpiperazin-1-yl)-1,3,4-oxadiazole
CID 106956316
N-[1-[5-(3-propylpyrrolidin-1-yl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine
CID 106964294
2-(2-chloroethyl)-5-(2,6-dimethylthiomorpholin-4-yl)-1,3,4-oxadiazole
CID 106957832
2-(2-chloroethyl)-5-(4-ethyl-4-methylpiperidin-1-yl)-1,3,4-oxadiazole
CID 106957628
2-methyl-N-[[5-(4-propylpiperidin-1-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 106960422
3-[1-(5-propyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 72860267

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-5-(3-propylpyrrolidin-1-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(2-chloroethyl)-5-(3-propylpyrrolidin-1-yl)-1,3,4-oxadiazole (CID 106958438) is 2-(2-chloroethyl)-5-(3-propylpyrrolidin-1-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-chloroethyl)-5-(3-propylpyrrolidin-1-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-chloroethyl)-5-(3-propylpyrrolidin-1-yl)-1,3,4-oxadiazole is CCCC1CCN(c2nnc(CCCl)o2)C1.
What is the InChIKey of 2-(2-chloroethyl)-5-(3-propylpyrrolidin-1-yl)-1,3,4-oxadiazole?
The InChIKey is JKIPKBSWQUFKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O/c1-2-3-9-5-7-15(8-9)11-14-13-10(16-11)4-6-12/h9H,2-8H2,1H3.
What are the key properties of 2-(2-chloroethyl)-5-(3-propylpyrrolidin-1-yl)-1,3,4-oxadiazole?
2-(2-chloroethyl)-5-(3-propylpyrrolidin-1-yl)-1,3,4-oxadiazole has a molecular weight of 243.74 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-5-(3-propylpyrrolidin-1-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 106958438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).