1-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-4-methylazepan-4-ol

C11H18ClN3O2 — CID 107409278

IUPAC1-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-4-methylazepan-4-ol
SMILESCC(Cl)c1nnc(N2CCCC(C)(O)CC2)o1
InChIInChI=1S/C11H18ClN3O2/c1-8(12)9-13-14-10(17-9)15-6-3-4-11(2,16)5-7-15/h8,16H,3-7H2,1-2H3
InChIKeyIZPUWCPFZJEURO-UHFFFAOYSA-N
MW259.74 g/mol
LogP2.11
Rot. Bonds2

About 1-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-4-methylazepan-4-ol

1-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-4-methylazepan-4-ol (PubChem CID 107409278) has the molecular formula C11H18ClN3O2 and a molecular weight of 259.74 g/mol. Its IUPAC name is 1-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-4-methylazepan-4-ol.

Molecular Properties

Compound Name1-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-4-methylazepan-4-ol
PubChem CID107409278
Molecular FormulaC11H18ClN3O2
Molecular Weight259.74 g/mol
Exact Mass259.11
IUPAC Name1-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-4-methylazepan-4-ol
SMILESCC(Cl)c1nnc(N2CCCC(C)(O)CC2)o1
InChIInChI=1S/C11H18ClN3O2/c1-8(12)9-13-14-10(17-9)15-6-3-4-11(2,16)5-7-15/h8,16H,3-7H2,1-2H3
InChIKeyIZPUWCPFZJEURO-UHFFFAOYSA-N
XLogP2.11
TPSA62.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.74
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
3-methyl-1-[5-[1-(propylamino)ethyl]-1,3,4-oxadiazol-2-yl]piperidin-3-ol
CID 106965217
4-methyl-1-[5-(propylaminomethyl)-1,3,4-oxadiazol-2-yl]azepan-4-ol
CID 107409289
[1-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]piperidin-3-yl]methanol
CID 106958853
1-[5-(4,4-dimethylpiperidin-1-yl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 106960819
2-(4-tert-butylpiperidin-1-yl)-5-(1-chloroethyl)-1,3,4-oxadiazole
CID 106957511
1-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-diazepan-5-one
CID 106957655
N-[1-[5-(4,4-dimethylazepan-1-yl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine
CID 106961747
4-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylmorpholine
CID 106957235
1-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-3-methylpiperidin-3-ol
CID 106958664
1-(4,6-dichloro-1,3,5-triazin-2-yl)-4-methylazepan-4-ol
CID 107405815
1-[5-[(tert-butylamino)methyl]-1,3,4-oxadiazol-2-yl]-4-methylpiperidin-4-ol
CID 106963185

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-4-methylazepan-4-ol?
The IUPAC name of 1-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-4-methylazepan-4-ol (CID 107409278) is 1-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-4-methylazepan-4-ol.
What is the SMILES notation for 1-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-4-methylazepan-4-ol?
The canonical SMILES for 1-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-4-methylazepan-4-ol is CC(Cl)c1nnc(N2CCCC(C)(O)CC2)o1.
What is the InChIKey of 1-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-4-methylazepan-4-ol?
The InChIKey is IZPUWCPFZJEURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O2/c1-8(12)9-13-14-10(17-9)15-6-3-4-11(2,16)5-7-15/h8,16H,3-7H2,1-2H3.
What are the key properties of 1-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-4-methylazepan-4-ol?
1-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-4-methylazepan-4-ol has a molecular weight of 259.74 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-4-methylazepan-4-ol is sourced from PubChem (CID 107409278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).