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

C12H21N3O — CID 84688673

IUPAC3-(azepan-2-yl)-5-(2-methylpropyl)-1,2,4-oxadiazole
SMILESCC(C)Cc1nc(C2CCCCCN2)no1
InChIInChI=1S/C12H21N3O/c1-9(2)8-11-14-12(15-16-11)10-6-4-3-5-7-13-10/h9-10,13H,3-8H2,1-2H3
InChIKeyXRNCNZDFNPEGIR-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.47
Rot. Bonds3

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

3-(azepan-2-yl)-5-(2-methylpropyl)-1,2,4-oxadiazole (PubChem CID 84688673) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 3-(azepan-2-yl)-5-(2-methylpropyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(azepan-2-yl)-5-(2-methylpropyl)-1,2,4-oxadiazole
PubChem CID84688673
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name3-(azepan-2-yl)-5-(2-methylpropyl)-1,2,4-oxadiazole
SMILESCC(C)Cc1nc(C2CCCCCN2)no1
InChIInChI=1S/C12H21N3O/c1-9(2)8-11-14-12(15-16-11)10-6-4-3-5-7-13-10/h9-10,13H,3-8H2,1-2H3
InChIKeyXRNCNZDFNPEGIR-UHFFFAOYSA-N
XLogP2.47
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2S)-azepan-2-yl]-5-(2-propan-2-yloxyethyl)-1,2,4-oxadiazole
CID 97345764
3-pyrrolidin-2-yl-5-(2,4,4-trimethylpentyl)-1,2,4-oxadiazole
CID 55205851
N,N-dimethyl-1-(3-piperidin-2-yl-1,2,4-oxadiazol-5-yl)methanamine
CID 63189531
3-(azepan-2-yl)-5-(ethoxymethyl)-1,2,4-oxadiazole;hydrochloride
CID 75484082
5-(cyclobutylmethyl)-3-piperidin-2-yl-1,2,4-oxadiazole
CID 104879874
3-piperidin-2-yl-5-(propoxymethyl)-1,2,4-oxadiazole
CID 104879869
5-[2-(4-methoxyphenyl)ethyl]-3-piperidin-2-yl-1,2,4-oxadiazole
CID 60917370
5-pentan-3-yl-3-piperidin-2-yl-1,2,4-oxadiazole
CID 60916536
5-methyl-3-piperidin-2-yl-1,2,4-oxadiazole;dihydrochloride
CID 54592757
3-piperidin-2-yl-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole
CID 115077325
5-(cyclopropylmethoxymethyl)-3-[(2R)-piperidin-2-yl]-1,2,4-oxadiazole
CID 99727953
5-benzyl-3-piperidin-2-yl-1,2,4-oxadiazole
CID 23000756

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-2-yl)-5-(2-methylpropyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(azepan-2-yl)-5-(2-methylpropyl)-1,2,4-oxadiazole (CID 84688673) is 3-(azepan-2-yl)-5-(2-methylpropyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(azepan-2-yl)-5-(2-methylpropyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(azepan-2-yl)-5-(2-methylpropyl)-1,2,4-oxadiazole is CC(C)Cc1nc(C2CCCCCN2)no1.
What is the InChIKey of 3-(azepan-2-yl)-5-(2-methylpropyl)-1,2,4-oxadiazole?
The InChIKey is XRNCNZDFNPEGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-9(2)8-11-14-12(15-16-11)10-6-4-3-5-7-13-10/h9-10,13H,3-8H2,1-2H3.
What are the key properties of 3-(azepan-2-yl)-5-(2-methylpropyl)-1,2,4-oxadiazole?
3-(azepan-2-yl)-5-(2-methylpropyl)-1,2,4-oxadiazole has a molecular weight of 223.32 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-2-yl)-5-(2-methylpropyl)-1,2,4-oxadiazole is sourced from PubChem (CID 84688673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).