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

C13H22N4O — CID 116807938

IUPAC3-(azepan-1-yl)-5-(2-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
SMILESCC1(c2nc(N3CCCCCC3)no2)CCCN1
InChIInChI=1S/C13H22N4O/c1-13(7-6-8-14-13)11-15-12(16-18-11)17-9-4-2-3-5-10-17/h14H,2-10H2,1H3
InChIKeyIKQYXEPYSUMMSV-UHFFFAOYSA-N
MW250.35 g/mol
LogP2.05
Rot. Bonds2

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

3-(azepan-1-yl)-5-(2-methylpyrrolidin-2-yl)-1,2,4-oxadiazole (PubChem CID 116807938) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 3-(azepan-1-yl)-5-(2-methylpyrrolidin-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(azepan-1-yl)-5-(2-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
PubChem CID116807938
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name3-(azepan-1-yl)-5-(2-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
SMILESCC1(c2nc(N3CCCCCC3)no2)CCCN1
InChIInChI=1S/C13H22N4O/c1-13(7-6-8-14-13)11-15-12(16-18-11)17-9-4-2-3-5-10-17/h14H,2-10H2,1H3
InChIKeyIKQYXEPYSUMMSV-UHFFFAOYSA-N
XLogP2.05
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-ethylpiperidin-3-yl)-3-pyrrolidin-1-yl-1,2,4-oxadiazole
CID 116806582
3-piperidin-1-yl-5-(3-propylpiperidin-3-yl)-1,2,4-oxadiazole
CID 116807232
methyl 1-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxylate
CID 116808572
N,N-dimethyl-1-[5-(2-methylpyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]methanamine
CID 79078362
[1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methanamine
CID 116808128
3-(1-methoxycycloheptyl)-5-(2-methylpiperidin-2-yl)-1,2,4-oxadiazole
CID 116743183
5-(2-methylpiperidin-2-yl)-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole
CID 120839329
[1-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)cyclopentyl]methanamine
CID 116806535
5-(2-methylpyrrolidin-2-yl)-3-(thian-2-yl)-1,2,4-oxadiazole
CID 80619909
1-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 116807650
3-(1-methylimidazol-2-yl)-5-(2-methylpiperidin-2-yl)-1,2,4-oxadiazole
CID 113430976
5-(2-methylpyrrolidin-2-yl)-3-(phenylsulfanylmethyl)-1,2,4-oxadiazole
CID 65141902

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-5-(2-methylpyrrolidin-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(azepan-1-yl)-5-(2-methylpyrrolidin-2-yl)-1,2,4-oxadiazole (CID 116807938) is 3-(azepan-1-yl)-5-(2-methylpyrrolidin-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(azepan-1-yl)-5-(2-methylpyrrolidin-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(azepan-1-yl)-5-(2-methylpyrrolidin-2-yl)-1,2,4-oxadiazole is CC1(c2nc(N3CCCCCC3)no2)CCCN1.
What is the InChIKey of 3-(azepan-1-yl)-5-(2-methylpyrrolidin-2-yl)-1,2,4-oxadiazole?
The InChIKey is IKQYXEPYSUMMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-13(7-6-8-14-13)11-15-12(16-18-11)17-9-4-2-3-5-10-17/h14H,2-10H2,1H3.
What are the key properties of 3-(azepan-1-yl)-5-(2-methylpyrrolidin-2-yl)-1,2,4-oxadiazole?
3-(azepan-1-yl)-5-(2-methylpyrrolidin-2-yl)-1,2,4-oxadiazole has a molecular weight of 250.35 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-5-(2-methylpyrrolidin-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 116807938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).