2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-1-(azepan-1-yl)ethanone

C16H28N6O2 — CID 120752571

IUPAC2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-1-(azepan-1-yl)ethanone
SMILESNCc1nc(CN2CCN(CC(=O)N3CCCCCC3)CC2)no1
InChIInChI=1S/C16H28N6O2/c17-11-15-18-14(19-24-15)12-20-7-9-21(10-8-20)13-16(23)22-5-3-1-2-4-6-22/h1-13,17H2
InChIKeyNBXGVQAKYNZCFP-UHFFFAOYSA-N
MW336.44 g/mol
LogP0.05
Rot. Bonds5

About 2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-1-(azepan-1-yl)ethanone

2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-1-(azepan-1-yl)ethanone (PubChem CID 120752571) has the molecular formula C16H28N6O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-1-(azepan-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-1-(azepan-1-yl)ethanone
PubChem CID120752571
Molecular FormulaC16H28N6O2
Molecular Weight336.44 g/mol
Exact Mass336.23
IUPAC Name2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-1-(azepan-1-yl)ethanone
SMILESNCc1nc(CN2CCN(CC(=O)N3CCCCCC3)CC2)no1
InChIInChI=1S/C16H28N6O2/c17-11-15-18-14(19-24-15)12-20-7-9-21(10-8-20)13-16(23)22-5-3-1-2-4-6-22/h1-13,17H2
InChIKeyNBXGVQAKYNZCFP-UHFFFAOYSA-N
XLogP0.05
TPSA91.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-1-(azepan-1-yl)ethanone with MolForge

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Related Compounds

2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-N-cyclohexylacetamide
CID 120752820
1-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2-(4-chlorophenyl)ethanone;hydrochloride
CID 120750981
2-[1-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)ethanone
CID 120752852
[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(2,6-dichlorophenyl)methanone
CID 120751325
[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone;hydrochloride
CID 120751382
3-amino-1-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119882488
1-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone;hydrochloride
CID 120751085
1-(azepan-1-yl)-2-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]ethanone
CID 55432083
[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 120750643
[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone;hydrochloride
CID 120751384
2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 120752545
[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 120752137

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-1-(azepan-1-yl)ethanone?
The IUPAC name of 2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-1-(azepan-1-yl)ethanone (CID 120752571) is 2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-1-(azepan-1-yl)ethanone.
What is the SMILES notation for 2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-1-(azepan-1-yl)ethanone?
The canonical SMILES for 2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-1-(azepan-1-yl)ethanone is NCc1nc(CN2CCN(CC(=O)N3CCCCCC3)CC2)no1.
What is the InChIKey of 2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-1-(azepan-1-yl)ethanone?
The InChIKey is NBXGVQAKYNZCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6O2/c17-11-15-18-14(19-24-15)12-20-7-9-21(10-8-20)13-16(23)22-5-3-1-2-4-6-22/h1-13,17H2.
What are the key properties of 2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-1-(azepan-1-yl)ethanone?
2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-1-(azepan-1-yl)ethanone has a molecular weight of 336.44 g/mol, XLogP of 0.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-1-(azepan-1-yl)ethanone is sourced from PubChem (CID 120752571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).