5-(1,4-diazepan-1-ylmethyl)-3-(1-ethoxyethyl)-1,2,4-oxadiazole

C12H22N4O2 — CID 54595704

IUPAC5-(1,4-diazepan-1-ylmethyl)-3-(1-ethoxyethyl)-1,2,4-oxadiazole
SMILESCCOC(C)c1noc(CN2CCCNCC2)n1
InChIInChI=1S/C12H22N4O2/c1-3-17-10(2)12-14-11(18-15-12)9-16-7-4-5-13-6-8-16/h10,13H,3-9H2,1-2H3
InChIKeyFGIIUBCCYSHEFM-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.96
Rot. Bonds5

About 5-(1,4-diazepan-1-ylmethyl)-3-(1-ethoxyethyl)-1,2,4-oxadiazole

5-(1,4-diazepan-1-ylmethyl)-3-(1-ethoxyethyl)-1,2,4-oxadiazole (PubChem CID 54595704) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 5-(1,4-diazepan-1-ylmethyl)-3-(1-ethoxyethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1,4-diazepan-1-ylmethyl)-3-(1-ethoxyethyl)-1,2,4-oxadiazole
PubChem CID54595704
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Name5-(1,4-diazepan-1-ylmethyl)-3-(1-ethoxyethyl)-1,2,4-oxadiazole
SMILESCCOC(C)c1noc(CN2CCCNCC2)n1
InChIInChI=1S/C12H22N4O2/c1-3-17-10(2)12-14-11(18-15-12)9-16-7-4-5-13-6-8-16/h10,13H,3-9H2,1-2H3
InChIKeyFGIIUBCCYSHEFM-UHFFFAOYSA-N
XLogP0.96
TPSA63.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(1,4-diazepan-1-ylmethyl)-3-(1-ethoxyethyl)-1,2,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(1,4-diazepan-1-ylmethyl)-3-(1-ethoxyethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(1,4-diazepan-1-ylmethyl)-3-(1-ethoxyethyl)-1,2,4-oxadiazole (CID 54595704) is 5-(1,4-diazepan-1-ylmethyl)-3-(1-ethoxyethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1,4-diazepan-1-ylmethyl)-3-(1-ethoxyethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(1,4-diazepan-1-ylmethyl)-3-(1-ethoxyethyl)-1,2,4-oxadiazole is CCOC(C)c1noc(CN2CCCNCC2)n1.
What is the InChIKey of 5-(1,4-diazepan-1-ylmethyl)-3-(1-ethoxyethyl)-1,2,4-oxadiazole?
The InChIKey is FGIIUBCCYSHEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2/c1-3-17-10(2)12-14-11(18-15-12)9-16-7-4-5-13-6-8-16/h10,13H,3-9H2,1-2H3.
What are the key properties of 5-(1,4-diazepan-1-ylmethyl)-3-(1-ethoxyethyl)-1,2,4-oxadiazole?
5-(1,4-diazepan-1-ylmethyl)-3-(1-ethoxyethyl)-1,2,4-oxadiazole has a molecular weight of 254.33 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-diazepan-1-ylmethyl)-3-(1-ethoxyethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 54595704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).