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

C13H23N5O — CID 116807687

IUPAC5-(azepan-2-yl)-3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazole
SMILESCN1CCN(c2noc(C3CCCCCN3)n2)CC1
InChIInChI=1S/C13H23N5O/c1-17-7-9-18(10-8-17)13-15-12(19-16-13)11-5-3-2-4-6-14-11/h11,14H,2-10H2,1H3
InChIKeyRAODMBGGMCTRHD-UHFFFAOYSA-N
MW265.36 g/mol
LogP1.03
Rot. Bonds2

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

5-(azepan-2-yl)-3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazole (PubChem CID 116807687) has the molecular formula C13H23N5O and a molecular weight of 265.36 g/mol. Its IUPAC name is 5-(azepan-2-yl)-3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(azepan-2-yl)-3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazole
PubChem CID116807687
Molecular FormulaC13H23N5O
Molecular Weight265.36 g/mol
Exact Mass265.19
IUPAC Name5-(azepan-2-yl)-3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazole
SMILESCN1CCN(c2noc(C3CCCCCN3)n2)CC1
InChIInChI=1S/C13H23N5O/c1-17-7-9-18(10-8-17)13-15-12(19-16-13)11-5-3-2-4-6-14-11/h11,14H,2-10H2,1H3
InChIKeyRAODMBGGMCTRHD-UHFFFAOYSA-N
XLogP1.03
TPSA57.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-piperidin-1-yl-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
CID 104915206
3-(4-methylpiperazin-1-yl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 106743713
3-(4-methylpiperazin-1-yl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
CID 116807868
4-methyl-2-[5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazol-3-yl]morpholine
CID 104915033
3-(azepan-1-yl)-5-thiomorpholin-3-yl-1,2,4-oxadiazole
CID 116808059
5-(azocan-2-yl)-3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazole
CID 114239832
3-(2-methylcyclopropyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
CID 104915001
3-(4-methylpiperazin-1-yl)-5-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-6-yl)-1,2,4-oxadiazole
CID 116807674
5-(azocan-2-yl)-N-ethyl-N-methyl-1,2,4-oxadiazol-3-amine
CID 114239831
5-(azepan-2-yl)-N-ethyl-N-methyl-1,2,4-oxadiazol-3-amine
CID 116808240
4-[5-(4-methylpiperidin-2-yl)-1,2,4-oxadiazol-3-yl]morpholine
CID 114425032
3-cyclobutyl-5-piperidin-2-yl-1,2,4-oxadiazole
CID 64982229

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-2-yl)-3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(azepan-2-yl)-3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazole (CID 116807687) is 5-(azepan-2-yl)-3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(azepan-2-yl)-3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(azepan-2-yl)-3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazole is CN1CCN(c2noc(C3CCCCCN3)n2)CC1.
What is the InChIKey of 5-(azepan-2-yl)-3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazole?
The InChIKey is RAODMBGGMCTRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O/c1-17-7-9-18(10-8-17)13-15-12(19-16-13)11-5-3-2-4-6-14-11/h11,14H,2-10H2,1H3.
What are the key properties of 5-(azepan-2-yl)-3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazole?
5-(azepan-2-yl)-3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazole has a molecular weight of 265.36 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-2-yl)-3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 116807687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).