5-(azepan-2-yl)-3-(2-methylfuran-3-yl)-1,2,4-oxadiazole

C13H17N3O2 — CID 113453222

IUPAC5-(azepan-2-yl)-3-(2-methylfuran-3-yl)-1,2,4-oxadiazole
SMILESCc1occc1-c1noc(C2CCCCCN2)n1
InChIInChI=1S/C13H17N3O2/c1-9-10(6-8-17-9)12-15-13(18-16-12)11-5-3-2-4-7-14-11/h6,8,11,14H,2-5,7H2,1H3
InChIKeyOYTOJTZFWYSNHH-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.84
Rot. Bonds2

About 5-(azepan-2-yl)-3-(2-methylfuran-3-yl)-1,2,4-oxadiazole

5-(azepan-2-yl)-3-(2-methylfuran-3-yl)-1,2,4-oxadiazole (PubChem CID 113453222) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 5-(azepan-2-yl)-3-(2-methylfuran-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(azepan-2-yl)-3-(2-methylfuran-3-yl)-1,2,4-oxadiazole
PubChem CID113453222
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name5-(azepan-2-yl)-3-(2-methylfuran-3-yl)-1,2,4-oxadiazole
SMILESCc1occc1-c1noc(C2CCCCCN2)n1
InChIInChI=1S/C13H17N3O2/c1-9-10(6-8-17-9)12-15-13(18-16-12)11-5-3-2-4-7-14-11/h6,8,11,14H,2-5,7H2,1H3
InChIKeyOYTOJTZFWYSNHH-UHFFFAOYSA-N
XLogP2.84
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-methylphenyl)-5-piperidin-2-yl-1,2,4-oxadiazole
CID 43102485
5-(azepan-2-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 64560736
5-(4-ethylpiperidin-2-yl)-3-(2-methylfuran-3-yl)-1,2,4-oxadiazole
CID 114429997
3-(3-methylfuran-2-yl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 104900839
3-(4-methylphenyl)-5-piperidin-2-yl-1,2,4-oxadiazole;hydrochloride
CID 75526655
3-(4-fluoro-2-methylphenyl)-5-piperidin-2-yl-1,2,4-oxadiazole
CID 81274408
3-(2-methoxy-3-methylphenyl)-5-piperidin-2-yl-1,2,4-oxadiazole
CID 82626024
2-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
CID 104790947
3-(4-methyl-2-pyridinyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
CID 104914942
3-(2-methoxy-4-methylphenyl)-5-[(2R)-piperidin-2-yl]-1,2,4-oxadiazole
CID 106789490
3-naphthalen-1-yl-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
CID 103832593
3-(furan-3-yl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
CID 104914944

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-2-yl)-3-(2-methylfuran-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(azepan-2-yl)-3-(2-methylfuran-3-yl)-1,2,4-oxadiazole (CID 113453222) is 5-(azepan-2-yl)-3-(2-methylfuran-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(azepan-2-yl)-3-(2-methylfuran-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(azepan-2-yl)-3-(2-methylfuran-3-yl)-1,2,4-oxadiazole is Cc1occc1-c1noc(C2CCCCCN2)n1.
What is the InChIKey of 5-(azepan-2-yl)-3-(2-methylfuran-3-yl)-1,2,4-oxadiazole?
The InChIKey is OYTOJTZFWYSNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-9-10(6-8-17-9)12-15-13(18-16-12)11-5-3-2-4-7-14-11/h6,8,11,14H,2-5,7H2,1H3.
What are the key properties of 5-(azepan-2-yl)-3-(2-methylfuran-3-yl)-1,2,4-oxadiazole?
5-(azepan-2-yl)-3-(2-methylfuran-3-yl)-1,2,4-oxadiazole has a molecular weight of 247.30 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-2-yl)-3-(2-methylfuran-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 113453222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).