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

C14H24N4O2 — CID 80690233

IUPAC5-(1,4-diazepan-1-ylmethyl)-3-(2-methyloxan-2-yl)-1,2,4-oxadiazole
SMILESCC1(c2noc(CN3CCCNCC3)n2)CCCCO1
InChIInChI=1S/C14H24N4O2/c1-14(5-2-3-10-19-14)13-16-12(20-17-13)11-18-8-4-6-15-7-9-18/h15H,2-11H2,1H3
InChIKeyYRQIFZNRMDEYFA-UHFFFAOYSA-N
MW280.37 g/mol
LogP1.28
Rot. Bonds3

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

5-(1,4-diazepan-1-ylmethyl)-3-(2-methyloxan-2-yl)-1,2,4-oxadiazole (PubChem CID 80690233) has the molecular formula C14H24N4O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 5-(1,4-diazepan-1-ylmethyl)-3-(2-methyloxan-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1,4-diazepan-1-ylmethyl)-3-(2-methyloxan-2-yl)-1,2,4-oxadiazole
PubChem CID80690233
Molecular FormulaC14H24N4O2
Molecular Weight280.37 g/mol
Exact Mass280.19
IUPAC Name5-(1,4-diazepan-1-ylmethyl)-3-(2-methyloxan-2-yl)-1,2,4-oxadiazole
SMILESCC1(c2noc(CN3CCCNCC3)n2)CCCCO1
InChIInChI=1S/C14H24N4O2/c1-14(5-2-3-10-19-14)13-16-12(20-17-13)11-18-8-4-6-15-7-9-18/h15H,2-11H2,1H3
InChIKeyYRQIFZNRMDEYFA-UHFFFAOYSA-N
XLogP1.28
TPSA63.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-methyloxan-2-yl)-5-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
CID 80691095
5-(azetidin-3-ylmethyl)-3-(2-methyloxan-2-yl)-1,2,4-oxadiazole
CID 80690666
5-ethyl-3-(2-methyloxolan-2-yl)-1,2,4-oxadiazole
CID 131065158
5-(1,4-diazepan-1-ylmethyl)-3-(2-methoxypropan-2-yl)-1,2,4-oxadiazole
CID 79203025
5-(1,4-diazepan-1-ylmethyl)-3-pyrimidin-2-yl-1,2,4-oxadiazole
CID 55119290
1-[[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid
CID 80683706
methyl 2-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]acetate
CID 80690674
1,1,1-trifluoro-3-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 80681115
1-cyclopropyl-2-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 80681737
4-methyl-1-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 80681042
3-[1-(4-fluorophenyl)cyclopropyl]-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 143660624
3-[3-(2-methyloxolan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 106743556

Frequently Asked Questions

What is the IUPAC name of 5-(1,4-diazepan-1-ylmethyl)-3-(2-methyloxan-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(1,4-diazepan-1-ylmethyl)-3-(2-methyloxan-2-yl)-1,2,4-oxadiazole (CID 80690233) is 5-(1,4-diazepan-1-ylmethyl)-3-(2-methyloxan-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1,4-diazepan-1-ylmethyl)-3-(2-methyloxan-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(1,4-diazepan-1-ylmethyl)-3-(2-methyloxan-2-yl)-1,2,4-oxadiazole is CC1(c2noc(CN3CCCNCC3)n2)CCCCO1.
What is the InChIKey of 5-(1,4-diazepan-1-ylmethyl)-3-(2-methyloxan-2-yl)-1,2,4-oxadiazole?
The InChIKey is YRQIFZNRMDEYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2/c1-14(5-2-3-10-19-14)13-16-12(20-17-13)11-18-8-4-6-15-7-9-18/h15H,2-11H2,1H3.
What are the key properties of 5-(1,4-diazepan-1-ylmethyl)-3-(2-methyloxan-2-yl)-1,2,4-oxadiazole?
5-(1,4-diazepan-1-ylmethyl)-3-(2-methyloxan-2-yl)-1,2,4-oxadiazole has a molecular weight of 280.37 g/mol, XLogP of 1.28, 3 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-(2-methyloxan-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 80690233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).