3-[(2S)-azepan-2-yl]-1,2,4-oxadiazole

C8H13N3O — CID 97184692

IUPAC3-[(2S)-azepan-2-yl]-1,2,4-oxadiazole
SMILESc1nc([C@@H]2CCCCCN2)no1
InChIInChI=1S/C8H13N3O/c1-2-4-7(9-5-3-1)8-10-6-12-11-8/h6-7,9H,1-5H2/t7-/m0/s1
InChIKeyPARYBDOLVNBMAW-ZETCQYMHSA-N
MW167.21 g/mol
LogP1.27
Rot. Bonds1

About 3-[(2S)-azepan-2-yl]-1,2,4-oxadiazole

3-[(2S)-azepan-2-yl]-1,2,4-oxadiazole (PubChem CID 97184692) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 3-[(2S)-azepan-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(2S)-azepan-2-yl]-1,2,4-oxadiazole
PubChem CID97184692
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name3-[(2S)-azepan-2-yl]-1,2,4-oxadiazole
SMILESc1nc([C@@H]2CCCCCN2)no1
InChIInChI=1S/C8H13N3O/c1-2-4-7(9-5-3-1)8-10-6-12-11-8/h6-7,9H,1-5H2/t7-/m0/s1
InChIKeyPARYBDOLVNBMAW-ZETCQYMHSA-N
XLogP1.27
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(1,2,4-oxadiazol-3-yl)morpholine
CID 96848893
4-[(2R)-piperidin-2-yl]-1,3-oxazole;hydrochloride
CID 154574673
5-methyl-2-piperidin-2-ylpyrimidine
CID 63317257
3-piperidin-2-yl-1,2-oxazole
CID 57061053
3-[(2S)-piperidin-2-yl]-1,2-oxazole;hydrochloride
CID 154577410
3-piperidin-3-yl-1,2,4-oxadiazole;hydrochloride
CID 75531100
5-methyl-3-piperidin-2-yl-1,2,4-oxadiazole;dihydrochloride
CID 54592757
3-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 96848352
3-(azepan-2-yl)-5-(3,5-dimethylphenyl)-1,2,4-oxadiazole
CID 103972133
3-(azepan-2-yl)-5-(2,6-difluorophenyl)-1,2,4-oxadiazole
CID 104541119
5-cyclodecyl-3-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 123446995
3-piperidin-2-yl-5-(1H-pyrrol-2-yl)-1,2,4-oxadiazole
CID 136920524

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-azepan-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-[(2S)-azepan-2-yl]-1,2,4-oxadiazole (CID 97184692) is 3-[(2S)-azepan-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(2S)-azepan-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[(2S)-azepan-2-yl]-1,2,4-oxadiazole is c1nc([C@@H]2CCCCCN2)no1.
What is the InChIKey of 3-[(2S)-azepan-2-yl]-1,2,4-oxadiazole?
The InChIKey is PARYBDOLVNBMAW-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H13N3O/c1-2-4-7(9-5-3-1)8-10-6-12-11-8/h6-7,9H,1-5H2/t7-/m0/s1.
What are the key properties of 3-[(2S)-azepan-2-yl]-1,2,4-oxadiazole?
3-[(2S)-azepan-2-yl]-1,2,4-oxadiazole has a molecular weight of 167.21 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-azepan-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 97184692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).