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

C12H22N4O2 — CID 79203025

IUPAC5-(1,4-diazepan-1-ylmethyl)-3-(2-methoxypropan-2-yl)-1,2,4-oxadiazole
SMILESCOC(C)(C)c1noc(CN2CCCNCC2)n1
InChIInChI=1S/C12H22N4O2/c1-12(2,17-3)11-14-10(18-15-11)9-16-7-4-5-13-6-8-16/h13H,4-9H2,1-3H3
InChIKeyDTMHPTOMGDZNFS-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.75
Rot. Bonds4

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

5-(1,4-diazepan-1-ylmethyl)-3-(2-methoxypropan-2-yl)-1,2,4-oxadiazole (PubChem CID 79203025) 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-(2-methoxypropan-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1,4-diazepan-1-ylmethyl)-3-(2-methoxypropan-2-yl)-1,2,4-oxadiazole
PubChem CID79203025
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Name5-(1,4-diazepan-1-ylmethyl)-3-(2-methoxypropan-2-yl)-1,2,4-oxadiazole
SMILESCOC(C)(C)c1noc(CN2CCCNCC2)n1
InChIInChI=1S/C12H22N4O2/c1-12(2,17-3)11-14-10(18-15-11)9-16-7-4-5-13-6-8-16/h13H,4-9H2,1-3H3
InChIKeyDTMHPTOMGDZNFS-UHFFFAOYSA-N
XLogP0.75
TPSA63.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1,4-diazepan-1-ylmethyl)-3-(2-methoxypropan-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(1,4-diazepan-1-ylmethyl)-3-(2-methoxypropan-2-yl)-1,2,4-oxadiazole (CID 79203025) is 5-(1,4-diazepan-1-ylmethyl)-3-(2-methoxypropan-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1,4-diazepan-1-ylmethyl)-3-(2-methoxypropan-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(1,4-diazepan-1-ylmethyl)-3-(2-methoxypropan-2-yl)-1,2,4-oxadiazole is COC(C)(C)c1noc(CN2CCCNCC2)n1.
What is the InChIKey of 5-(1,4-diazepan-1-ylmethyl)-3-(2-methoxypropan-2-yl)-1,2,4-oxadiazole?
The InChIKey is DTMHPTOMGDZNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2/c1-12(2,17-3)11-14-10(18-15-11)9-16-7-4-5-13-6-8-16/h13H,4-9H2,1-3H3.
What are the key properties of 5-(1,4-diazepan-1-ylmethyl)-3-(2-methoxypropan-2-yl)-1,2,4-oxadiazole?
5-(1,4-diazepan-1-ylmethyl)-3-(2-methoxypropan-2-yl)-1,2,4-oxadiazole has a molecular weight of 254.33 g/mol, XLogP of 0.75, 4 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-methoxypropan-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 79203025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).