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

C10H16ClN3O — CID 106957613

IUPAC2-(chloromethyl)-5-(4,4-dimethylpiperidin-1-yl)-1,3,4-oxadiazole
SMILESCC1(C)CCN(c2nnc(CCl)o2)CC1
InChIInChI=1S/C10H16ClN3O/c1-10(2)3-5-14(6-4-10)9-13-12-8(7-11)15-9/h3-7H2,1-2H3
InChIKeyJUWHSGAEBGREKV-UHFFFAOYSA-N
MW229.71 g/mol
LogP2.43
Rot. Bonds2

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

2-(chloromethyl)-5-(4,4-dimethylpiperidin-1-yl)-1,3,4-oxadiazole (PubChem CID 106957613) has the molecular formula C10H16ClN3O and a molecular weight of 229.71 g/mol. Its IUPAC name is 2-(chloromethyl)-5-(4,4-dimethylpiperidin-1-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-(4,4-dimethylpiperidin-1-yl)-1,3,4-oxadiazole
PubChem CID106957613
Molecular FormulaC10H16ClN3O
Molecular Weight229.71 g/mol
Exact Mass229.10
IUPAC Name2-(chloromethyl)-5-(4,4-dimethylpiperidin-1-yl)-1,3,4-oxadiazole
SMILESCC1(C)CCN(c2nnc(CCl)o2)CC1
InChIInChI=1S/C10H16ClN3O/c1-10(2)3-5-14(6-4-10)9-13-12-8(7-11)15-9/h3-7H2,1-2H3
InChIKeyJUWHSGAEBGREKV-UHFFFAOYSA-N
XLogP2.43
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 52.43
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-(2-chloroethyl)-5-(4,4-dimethylpiperidin-1-yl)-1,3,4-oxadiazole
CID 106957615
1-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-3-methylpyrrolidin-3-ol
CID 106958843
2-(chloromethyl)-5-(2,2-dimethylpyrrolidin-1-yl)-1,3,4-oxadiazole
CID 106957694
2-(2-chloroethyl)-5-(4-ethyl-4-methylpiperidin-1-yl)-1,3,4-oxadiazole
CID 106957628
2-(chloromethyl)-5-(4-methylsulfonylpiperazin-1-yl)-1,3,4-oxadiazole
CID 106957650
1-[5-(4,4-dimethylpiperidin-1-yl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 106960819
4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-1-methyl-1,4-diazepan-2-one
CID 106958762
2-(2-chloroethyl)-5-(4-methylpiperazin-1-yl)-1,3,4-oxadiazole
CID 106956316
1-[5-[(tert-butylamino)methyl]-1,3,4-oxadiazol-2-yl]-4-methylpiperidin-4-ol
CID 106963185
N-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine
CID 107460430
1-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-3-methylpiperidin-3-ol
CID 106958664
N-[[5-(4,4-diethylpiperidin-1-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-1-amine
CID 106961110

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-(4,4-dimethylpiperidin-1-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(chloromethyl)-5-(4,4-dimethylpiperidin-1-yl)-1,3,4-oxadiazole (CID 106957613) is 2-(chloromethyl)-5-(4,4-dimethylpiperidin-1-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(chloromethyl)-5-(4,4-dimethylpiperidin-1-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(chloromethyl)-5-(4,4-dimethylpiperidin-1-yl)-1,3,4-oxadiazole is CC1(C)CCN(c2nnc(CCl)o2)CC1.
What is the InChIKey of 2-(chloromethyl)-5-(4,4-dimethylpiperidin-1-yl)-1,3,4-oxadiazole?
The InChIKey is JUWHSGAEBGREKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3O/c1-10(2)3-5-14(6-4-10)9-13-12-8(7-11)15-9/h3-7H2,1-2H3.
What are the key properties of 2-(chloromethyl)-5-(4,4-dimethylpiperidin-1-yl)-1,3,4-oxadiazole?
2-(chloromethyl)-5-(4,4-dimethylpiperidin-1-yl)-1,3,4-oxadiazole has a molecular weight of 229.71 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-(4,4-dimethylpiperidin-1-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 106957613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).