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

C11H18ClN3O — CID 106956480

IUPAC2-(1-chloroethyl)-5-(3,5-dimethylpiperidin-1-yl)-1,3,4-oxadiazole
SMILESCC1CC(C)CN(c2nnc(C(C)Cl)o2)C1
InChIInChI=1S/C11H18ClN3O/c1-7-4-8(2)6-15(5-7)11-14-13-10(16-11)9(3)12/h7-9H,4-6H2,1-3H3
InChIKeyKDUMTLSOKIUBNK-UHFFFAOYSA-N
MW243.74 g/mol
LogP2.85
Rot. Bonds2

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

2-(1-chloroethyl)-5-(3,5-dimethylpiperidin-1-yl)-1,3,4-oxadiazole (PubChem CID 106956480) has the molecular formula C11H18ClN3O and a molecular weight of 243.74 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-(3,5-dimethylpiperidin-1-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-(3,5-dimethylpiperidin-1-yl)-1,3,4-oxadiazole
PubChem CID106956480
Molecular FormulaC11H18ClN3O
Molecular Weight243.74 g/mol
Exact Mass243.11
IUPAC Name2-(1-chloroethyl)-5-(3,5-dimethylpiperidin-1-yl)-1,3,4-oxadiazole
SMILESCC1CC(C)CN(c2nnc(C(C)Cl)o2)C1
InChIInChI=1S/C11H18ClN3O/c1-7-4-8(2)6-15(5-7)11-14-13-10(16-11)9(3)12/h7-9H,4-6H2,1-3H3
InChIKeyKDUMTLSOKIUBNK-UHFFFAOYSA-N
XLogP2.85
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.74
LogP ≤ 52.85
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-(1-chloroethyl)-5-(3,5-dimethylpiperidin-1-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(1-chloroethyl)-5-(3,5-dimethylpiperidin-1-yl)-1,3,4-oxadiazole (CID 106956480) is 2-(1-chloroethyl)-5-(3,5-dimethylpiperidin-1-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1-chloroethyl)-5-(3,5-dimethylpiperidin-1-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(1-chloroethyl)-5-(3,5-dimethylpiperidin-1-yl)-1,3,4-oxadiazole is CC1CC(C)CN(c2nnc(C(C)Cl)o2)C1.
What is the InChIKey of 2-(1-chloroethyl)-5-(3,5-dimethylpiperidin-1-yl)-1,3,4-oxadiazole?
The InChIKey is KDUMTLSOKIUBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O/c1-7-4-8(2)6-15(5-7)11-14-13-10(16-11)9(3)12/h7-9H,4-6H2,1-3H3.
What are the key properties of 2-(1-chloroethyl)-5-(3,5-dimethylpiperidin-1-yl)-1,3,4-oxadiazole?
2-(1-chloroethyl)-5-(3,5-dimethylpiperidin-1-yl)-1,3,4-oxadiazole has a molecular weight of 243.74 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-5-(3,5-dimethylpiperidin-1-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 106956480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).