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

C12H20ClN3O — CID 106958564

IUPAC2-(1-chloroethyl)-5-(2-ethylazepan-1-yl)-1,3,4-oxadiazole
SMILESCCC1CCCCCN1c1nnc(C(C)Cl)o1
InChIInChI=1S/C12H20ClN3O/c1-3-10-7-5-4-6-8-16(10)12-15-14-11(17-12)9(2)13/h9-10H,3-8H2,1-2H3
InChIKeyJQYKALRPCXNGIN-UHFFFAOYSA-N
MW257.76 g/mol
LogP3.53
Rot. Bonds3

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

2-(1-chloroethyl)-5-(2-ethylazepan-1-yl)-1,3,4-oxadiazole (PubChem CID 106958564) has the molecular formula C12H20ClN3O and a molecular weight of 257.76 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-(2-ethylazepan-1-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-(2-ethylazepan-1-yl)-1,3,4-oxadiazole
PubChem CID106958564
Molecular FormulaC12H20ClN3O
Molecular Weight257.76 g/mol
Exact Mass257.13
IUPAC Name2-(1-chloroethyl)-5-(2-ethylazepan-1-yl)-1,3,4-oxadiazole
SMILESCCC1CCCCCN1c1nnc(C(C)Cl)o1
InChIInChI=1S/C12H20ClN3O/c1-3-10-7-5-4-6-8-16(10)12-15-14-11(17-12)9(2)13/h9-10H,3-8H2,1-2H3
InChIKeyJQYKALRPCXNGIN-UHFFFAOYSA-N
XLogP3.53
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 53.53
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

[1-[5-[1-(methylamino)ethyl]-1,3,4-oxadiazol-2-yl]azepan-2-yl]methanol
CID 106965424
2-(1-chloroethyl)-5-piperidin-1-yl-1,3,4-oxadiazole
CID 106956357
N-[[5-(2-ethylpiperidin-1-yl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 106968736
3-[1-[5-[1-(ethylamino)ethyl]-1,3,4-oxadiazol-2-yl]pyrrolidin-2-yl]propan-1-ol
CID 106960724
2-(1-chloroethyl)-5-(2,3-dimethylthiomorpholin-4-yl)-1,3,4-oxadiazole
CID 106958625
2-(chloromethyl)-5-(2-propylpiperidin-1-yl)-1,3,4-oxadiazole
CID 106958331
3-[1-[5-[1-(propylamino)ethyl]-1,3,4-oxadiazol-2-yl]pyrrolidin-2-yl]propan-1-ol
CID 106960720
2-(4-tert-butylpiperidin-1-yl)-5-(1-chloroethyl)-1,3,4-oxadiazole
CID 106957511
1-(6-chloro-4,5-dimethylpyridazin-3-yl)-2-ethylazepane
CID 104691054
3-chloro-4-(2-ethylazepan-1-yl)-1,2,5-thiadiazole
CID 104691103
2-[2-(2-chloropropyl)piperidin-1-yl]-1,3-benzoxazole
CID 112748225
[2-(2-ethylazepan-1-yl)-6-propan-2-yl-4-pyridinyl]methanol
CID 104691301

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-5-(2-ethylazepan-1-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(1-chloroethyl)-5-(2-ethylazepan-1-yl)-1,3,4-oxadiazole (CID 106958564) is 2-(1-chloroethyl)-5-(2-ethylazepan-1-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1-chloroethyl)-5-(2-ethylazepan-1-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(1-chloroethyl)-5-(2-ethylazepan-1-yl)-1,3,4-oxadiazole is CCC1CCCCCN1c1nnc(C(C)Cl)o1.
What is the InChIKey of 2-(1-chloroethyl)-5-(2-ethylazepan-1-yl)-1,3,4-oxadiazole?
The InChIKey is JQYKALRPCXNGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O/c1-3-10-7-5-4-6-8-16(10)12-15-14-11(17-12)9(2)13/h9-10H,3-8H2,1-2H3.
What are the key properties of 2-(1-chloroethyl)-5-(2-ethylazepan-1-yl)-1,3,4-oxadiazole?
2-(1-chloroethyl)-5-(2-ethylazepan-1-yl)-1,3,4-oxadiazole has a molecular weight of 257.76 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-5-(2-ethylazepan-1-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 106958564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).