1-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-methylpropan-2-ol

C15H28N4O3 — CID 111824466

IUPAC1-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-methylpropan-2-ol
SMILESCOC(C)c1noc(CN2CCCN(CC(C)(C)O)CC2)n1
InChIInChI=1S/C15H28N4O3/c1-12(21-4)14-16-13(22-17-14)10-18-6-5-7-19(9-8-18)11-15(2,3)20/h12,20H,5-11H2,1-4H3
InChIKeyKYFIQKAUPSKAPO-UHFFFAOYSA-N
MW312.41 g/mol
LogP1.06
Rot. Bonds6

About 1-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-methylpropan-2-ol

1-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-methylpropan-2-ol (PubChem CID 111824466) has the molecular formula C15H28N4O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is 1-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-methylpropan-2-ol
PubChem CID111824466
Molecular FormulaC15H28N4O3
Molecular Weight312.41 g/mol
Exact Mass312.22
IUPAC Name1-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-methylpropan-2-ol
SMILESCOC(C)c1noc(CN2CCCN(CC(C)(C)O)CC2)n1
InChIInChI=1S/C15H28N4O3/c1-12(21-4)14-16-13(22-17-14)10-18-6-5-7-19(9-8-18)11-15(2,3)20/h12,20H,5-11H2,1-4H3
InChIKeyKYFIQKAUPSKAPO-UHFFFAOYSA-N
XLogP1.06
TPSA74.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-methylpropan-2-ol with MolForge

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Related Compounds

1-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-methylpropan-2-ol
CID 111434599
(2S)-2-amino-1-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 119900031
3-(1-ethoxyethyl)-5-[[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 166210681
(1-aminocyclohexyl)-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]methanone
CID 119900041
3-(1-methoxyethyl)-5-[[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride
CID 120901647
[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-pyrrolidin-2-ylmethanone
CID 119900039
5-[[4-(6-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]methyl]-3-(1-methoxyethyl)-1,2,4-oxadiazole
CID 133337586
3-(1-methoxyethyl)-5-[[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 133461730
5-[[4-[2-(difluoromethyl)quinazolin-4-yl]-1,4-diazepan-1-yl]methyl]-3-(1-methoxyethyl)-1,2,4-oxadiazole
CID 133337592
5-[[4-[1-(2-fluorophenyl)ethyl]piperazin-1-yl]methyl]-3-(1-methoxyethyl)-1,2,4-oxadiazole
CID 75376263
tert-butyl 4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepane-1-carboxylate
CID 171130204
5-[[4-(6-chloroquinolin-4-yl)-1,4-diazepan-1-yl]methyl]-3-(1-methoxyethyl)-1,2,4-oxadiazole
CID 133337609

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-methylpropan-2-ol (CID 111824466) is 1-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-methylpropan-2-ol is COC(C)c1noc(CN2CCCN(CC(C)(C)O)CC2)n1.
What is the InChIKey of 1-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-methylpropan-2-ol?
The InChIKey is KYFIQKAUPSKAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O3/c1-12(21-4)14-16-13(22-17-14)10-18-6-5-7-19(9-8-18)11-15(2,3)20/h12,20H,5-11H2,1-4H3.
What are the key properties of 1-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-methylpropan-2-ol?
1-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-methylpropan-2-ol has a molecular weight of 312.41 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 111824466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).