5-(azepan-4-ylmethyl)-3-(oxolan-2-yl)-1,2,4-oxadiazole;hydrochloride

C13H22ClN3O2 — CID 120893836

IUPAC5-(azepan-4-ylmethyl)-3-(oxolan-2-yl)-1,2,4-oxadiazole;hydrochloride
SMILESC1CNCCC(Cc2nc(C3CCCO3)no2)C1.Cl
InChIInChI=1S/C13H21N3O2.ClH/c1-3-10(5-7-14-6-1)9-12-15-13(16-18-12)11-4-2-8-17-11;/h10-11,14H,1-9H2;1H
InChIKeyNSIJPHKCAXJLKJ-UHFFFAOYSA-N
MW287.79 g/mol
LogP2.28
Rot. Bonds3

About 5-(azepan-4-ylmethyl)-3-(oxolan-2-yl)-1,2,4-oxadiazole;hydrochloride

5-(azepan-4-ylmethyl)-3-(oxolan-2-yl)-1,2,4-oxadiazole;hydrochloride (PubChem CID 120893836) has the molecular formula C13H22ClN3O2 and a molecular weight of 287.79 g/mol. Its IUPAC name is 5-(azepan-4-ylmethyl)-3-(oxolan-2-yl)-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name5-(azepan-4-ylmethyl)-3-(oxolan-2-yl)-1,2,4-oxadiazole;hydrochloride
PubChem CID120893836
Molecular FormulaC13H22ClN3O2
Molecular Weight287.79 g/mol
Exact Mass287.14
IUPAC Name5-(azepan-4-ylmethyl)-3-(oxolan-2-yl)-1,2,4-oxadiazole;hydrochloride
SMILESC1CNCCC(Cc2nc(C3CCCO3)no2)C1.Cl
InChIInChI=1S/C13H21N3O2.ClH/c1-3-10(5-7-14-6-1)9-12-15-13(16-18-12)11-4-2-8-17-11;/h10-11,14H,1-9H2;1H
InChIKeyNSIJPHKCAXJLKJ-UHFFFAOYSA-N
XLogP2.28
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(azepan-4-ylmethyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole;hydrochloride
CID 120842324
3-(oxan-4-yl)-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 126802196
4-methyl-2-[5-(piperidin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]morpholine
CID 79078452
5-(azepan-4-ylmethyl)-3-phenyl-1,2,4-oxadiazole;hydrochloride
CID 120835096
4-[[3-(oxolan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]piperidine
CID 115041635
3-(oxan-4-yl)-5-[[(3R)-piperidin-3-yl]methyl]-1,2,4-oxadiazole
CID 97052953
3-cycloheptyl-5-[[(3R)-piperidin-3-yl]methyl]-1,2,4-oxadiazole
CID 96839705
5-(piperidin-4-ylmethyl)-3-(4-propan-2-ylcyclohexyl)-1,2,4-oxadiazole
CID 79609656
5-(azepan-4-ylmethyl)-3-(2-phenylethyl)-1,2,4-oxadiazole;hydrochloride
CID 120834202
3-cyclopropyl-5-[[(3S)-pyrrolidin-3-yl]methyl]-1,2,4-oxadiazole
CID 96753425
4-propan-2-yl-2-[5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]morpholine
CID 79658286
1-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 65328398

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-4-ylmethyl)-3-(oxolan-2-yl)-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 5-(azepan-4-ylmethyl)-3-(oxolan-2-yl)-1,2,4-oxadiazole;hydrochloride (CID 120893836) is 5-(azepan-4-ylmethyl)-3-(oxolan-2-yl)-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 5-(azepan-4-ylmethyl)-3-(oxolan-2-yl)-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 5-(azepan-4-ylmethyl)-3-(oxolan-2-yl)-1,2,4-oxadiazole;hydrochloride is C1CNCCC(Cc2nc(C3CCCO3)no2)C1.Cl.
What is the InChIKey of 5-(azepan-4-ylmethyl)-3-(oxolan-2-yl)-1,2,4-oxadiazole;hydrochloride?
The InChIKey is NSIJPHKCAXJLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2.ClH/c1-3-10(5-7-14-6-1)9-12-15-13(16-18-12)11-4-2-8-17-11;/h10-11,14H,1-9H2;1H.
What are the key properties of 5-(azepan-4-ylmethyl)-3-(oxolan-2-yl)-1,2,4-oxadiazole;hydrochloride?
5-(azepan-4-ylmethyl)-3-(oxolan-2-yl)-1,2,4-oxadiazole;hydrochloride has a molecular weight of 287.79 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-4-ylmethyl)-3-(oxolan-2-yl)-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 120893836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).