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

C13H22ClN3O2 — CID 120842324

IUPAC5-(azepan-4-ylmethyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole;hydrochloride
SMILESC1CNCCC(Cc2nc(C3CCOC3)no2)C1.Cl
InChIInChI=1S/C13H21N3O2.ClH/c1-2-10(3-6-14-5-1)8-12-15-13(16-18-12)11-4-7-17-9-11;/h10-11,14H,1-9H2;1H
InChIKeyVXGHDZVBSPTAKU-UHFFFAOYSA-N
MW287.79 g/mol
LogP1.93
Rot. Bonds3

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

5-(azepan-4-ylmethyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole;hydrochloride (PubChem CID 120842324) has the molecular formula C13H22ClN3O2 and a molecular weight of 287.79 g/mol. Its IUPAC name is 5-(azepan-4-ylmethyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name5-(azepan-4-ylmethyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole;hydrochloride
PubChem CID120842324
Molecular FormulaC13H22ClN3O2
Molecular Weight287.79 g/mol
Exact Mass287.14
IUPAC Name5-(azepan-4-ylmethyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole;hydrochloride
SMILESC1CNCCC(Cc2nc(C3CCOC3)no2)C1.Cl
InChIInChI=1S/C13H21N3O2.ClH/c1-2-10(3-6-14-5-1)8-12-15-13(16-18-12)11-4-7-17-9-11;/h10-11,14H,1-9H2;1H
InChIKeyVXGHDZVBSPTAKU-UHFFFAOYSA-N
XLogP1.93
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 ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(oxolan-3-yl)-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 120842315
3-(oxan-4-yl)-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 126802196
3-(oxolan-3-yl)-5-(2-piperidin-4-ylethyl)-1,2,4-oxadiazole;hydrochloride
CID 120842339
3-(oxan-4-yl)-5-[[(3R)-piperidin-3-yl]methyl]-1,2,4-oxadiazole
CID 97052953
5-(azepan-4-ylmethyl)-3-(oxolan-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120893836
3-(oxolan-3-yl)-5-(piperidin-4-yloxymethyl)-1,2,4-oxadiazole
CID 65330329
3-(oxolan-3-yl)-5-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]-1,2,4-oxadiazole
CID 72934366
3-cycloheptyl-5-[[(3R)-piperidin-3-yl]methyl]-1,2,4-oxadiazole
CID 96839705
5-(2-cyclohexylethyl)-3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazole
CID 97436910
5-(oxan-2-ylmethyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
CID 119163349
5-(2,3-dihydro-1H-inden-2-ylmethyl)-3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazole
CID 97456867
2-[[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine
CID 106483485

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-4-ylmethyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 5-(azepan-4-ylmethyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole;hydrochloride (CID 120842324) is 5-(azepan-4-ylmethyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 5-(azepan-4-ylmethyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 5-(azepan-4-ylmethyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole;hydrochloride is C1CNCCC(Cc2nc(C3CCOC3)no2)C1.Cl.
What is the InChIKey of 5-(azepan-4-ylmethyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole;hydrochloride?
The InChIKey is VXGHDZVBSPTAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2.ClH/c1-2-10(3-6-14-5-1)8-12-15-13(16-18-12)11-4-7-17-9-11;/h10-11,14H,1-9H2;1H.
What are the key properties of 5-(azepan-4-ylmethyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole;hydrochloride?
5-(azepan-4-ylmethyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole;hydrochloride has a molecular weight of 287.79 g/mol, XLogP of 1.93, 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-3-yl)-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 120842324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).