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

C12H20ClN3O — CID 106957628

IUPAC2-(2-chloroethyl)-5-(4-ethyl-4-methylpiperidin-1-yl)-1,3,4-oxadiazole
SMILESCCC1(C)CCN(c2nnc(CCCl)o2)CC1
InChIInChI=1S/C12H20ClN3O/c1-3-12(2)5-8-16(9-6-12)11-15-14-10(17-11)4-7-13/h3-9H2,1-2H3
InChIKeyNMYRUMPRELQDPB-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.87
Rot. Bonds4

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

2-(2-chloroethyl)-5-(4-ethyl-4-methylpiperidin-1-yl)-1,3,4-oxadiazole (PubChem CID 106957628) has the molecular formula C12H20ClN3O and a molecular weight of 257.76 g/mol. Its IUPAC name is 2-(2-chloroethyl)-5-(4-ethyl-4-methylpiperidin-1-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-5-(4-ethyl-4-methylpiperidin-1-yl)-1,3,4-oxadiazole
PubChem CID106957628
Molecular FormulaC12H20ClN3O
Molecular Weight257.76 g/mol
Exact Mass257.13
IUPAC Name2-(2-chloroethyl)-5-(4-ethyl-4-methylpiperidin-1-yl)-1,3,4-oxadiazole
SMILESCCC1(C)CCN(c2nnc(CCCl)o2)CC1
InChIInChI=1S/C12H20ClN3O/c1-3-12(2)5-8-16(9-6-12)11-15-14-10(17-11)4-7-13/h3-9H2,1-2H3
InChIKeyNMYRUMPRELQDPB-UHFFFAOYSA-N
XLogP2.87
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.87
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 2-(2-chloroethyl)-5-(4-ethyl-4-methylpiperidin-1-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(2-chloroethyl)-5-(4-ethyl-4-methylpiperidin-1-yl)-1,3,4-oxadiazole (CID 106957628) is 2-(2-chloroethyl)-5-(4-ethyl-4-methylpiperidin-1-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-chloroethyl)-5-(4-ethyl-4-methylpiperidin-1-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-chloroethyl)-5-(4-ethyl-4-methylpiperidin-1-yl)-1,3,4-oxadiazole is CCC1(C)CCN(c2nnc(CCCl)o2)CC1.
What is the InChIKey of 2-(2-chloroethyl)-5-(4-ethyl-4-methylpiperidin-1-yl)-1,3,4-oxadiazole?
The InChIKey is NMYRUMPRELQDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O/c1-3-12(2)5-8-16(9-6-12)11-15-14-10(17-11)4-7-13/h3-9H2,1-2H3.
What are the key properties of 2-(2-chloroethyl)-5-(4-ethyl-4-methylpiperidin-1-yl)-1,3,4-oxadiazole?
2-(2-chloroethyl)-5-(4-ethyl-4-methylpiperidin-1-yl)-1,3,4-oxadiazole has a molecular weight of 257.76 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-5-(4-ethyl-4-methylpiperidin-1-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 106957628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).