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

C13H22ClN3O — CID 106957511

IUPAC2-(4-tert-butylpiperidin-1-yl)-5-(1-chloroethyl)-1,3,4-oxadiazole
SMILESCC(Cl)c1nnc(N2CCC(C(C)(C)C)CC2)o1
InChIInChI=1S/C13H22ClN3O/c1-9(14)11-15-16-12(18-11)17-7-5-10(6-8-17)13(2,3)4/h9-10H,5-8H2,1-4H3
InChIKeyOBRUTHQIPFNVHO-UHFFFAOYSA-N
MW271.79 g/mol
LogP3.63
Rot. Bonds2

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

2-(4-tert-butylpiperidin-1-yl)-5-(1-chloroethyl)-1,3,4-oxadiazole (PubChem CID 106957511) has the molecular formula C13H22ClN3O and a molecular weight of 271.79 g/mol. Its IUPAC name is 2-(4-tert-butylpiperidin-1-yl)-5-(1-chloroethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-tert-butylpiperidin-1-yl)-5-(1-chloroethyl)-1,3,4-oxadiazole
PubChem CID106957511
Molecular FormulaC13H22ClN3O
Molecular Weight271.79 g/mol
Exact Mass271.15
IUPAC Name2-(4-tert-butylpiperidin-1-yl)-5-(1-chloroethyl)-1,3,4-oxadiazole
SMILESCC(Cl)c1nnc(N2CCC(C(C)(C)C)CC2)o1
InChIInChI=1S/C13H22ClN3O/c1-9(14)11-15-16-12(18-11)17-7-5-10(6-8-17)13(2,3)4/h9-10H,5-8H2,1-4H3
InChIKeyOBRUTHQIPFNVHO-UHFFFAOYSA-N
XLogP3.63
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 53.63
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-(1-chloroethyl)-5-piperidin-1-yl-1,3,4-oxadiazole
CID 106956357
1-[5-(3-tert-butylpyrrolidin-1-yl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine
CID 106964319
1-[5-[4-(trifluoromethyl)piperidin-1-yl]-1,3,4-oxadiazol-2-yl]ethanamine
CID 106962485
2-[5-(4-tert-butylpiperidin-1-yl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 106960391
[1-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]piperidin-3-yl]methanol
CID 106958853
1-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-4-methylazepan-4-ol
CID 107409278
1-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-diazepan-5-one
CID 106957655
1-[5-(4-tert-butylazepan-1-yl)-1,3,4-oxadiazol-2-yl]-N-methylmethanamine
CID 106962132
2-(1-chloroethyl)-5-(2-ethylazepan-1-yl)-1,3,4-oxadiazole
CID 106958564
4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)morpholine
CID 139316134
N-[1-[5-(4-propan-2-ylazepan-1-yl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine
CID 106962236
4-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylmorpholine
CID 106957235

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylpiperidin-1-yl)-5-(1-chloroethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(4-tert-butylpiperidin-1-yl)-5-(1-chloroethyl)-1,3,4-oxadiazole (CID 106957511) is 2-(4-tert-butylpiperidin-1-yl)-5-(1-chloroethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-tert-butylpiperidin-1-yl)-5-(1-chloroethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-tert-butylpiperidin-1-yl)-5-(1-chloroethyl)-1,3,4-oxadiazole is CC(Cl)c1nnc(N2CCC(C(C)(C)C)CC2)o1.
What is the InChIKey of 2-(4-tert-butylpiperidin-1-yl)-5-(1-chloroethyl)-1,3,4-oxadiazole?
The InChIKey is OBRUTHQIPFNVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O/c1-9(14)11-15-16-12(18-11)17-7-5-10(6-8-17)13(2,3)4/h9-10H,5-8H2,1-4H3.
What are the key properties of 2-(4-tert-butylpiperidin-1-yl)-5-(1-chloroethyl)-1,3,4-oxadiazole?
2-(4-tert-butylpiperidin-1-yl)-5-(1-chloroethyl)-1,3,4-oxadiazole has a molecular weight of 271.79 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylpiperidin-1-yl)-5-(1-chloroethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 106957511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).