3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-5-(methoxymethyl)-1,3,4-oxadiazol-2-one

C11H16N4O4 — CID 75380174

IUPAC3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-5-(methoxymethyl)-1,3,4-oxadiazol-2-one
SMILESCCCCc1noc(Cn2nc(COC)oc2=O)n1
InChIInChI=1S/C11H16N4O4/c1-3-4-5-8-12-9(19-14-8)6-15-11(16)18-10(13-15)7-17-2/h3-7H2,1-2H3
InChIKeySITBBUSKLIUWPS-UHFFFAOYSA-N
MW268.27 g/mol
LogP0.76
Rot. Bonds7

About 3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-5-(methoxymethyl)-1,3,4-oxadiazol-2-one

3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-5-(methoxymethyl)-1,3,4-oxadiazol-2-one (PubChem CID 75380174) has the molecular formula C11H16N4O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-5-(methoxymethyl)-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-5-(methoxymethyl)-1,3,4-oxadiazol-2-one
PubChem CID75380174
Molecular FormulaC11H16N4O4
Molecular Weight268.27 g/mol
Exact Mass268.12
IUPAC Name3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-5-(methoxymethyl)-1,3,4-oxadiazol-2-one
SMILESCCCCc1noc(Cn2nc(COC)oc2=O)n1
InChIInChI=1S/C11H16N4O4/c1-3-4-5-8-12-9(19-14-8)6-15-11(16)18-10(13-15)7-17-2/h3-7H2,1-2H3
InChIKeySITBBUSKLIUWPS-UHFFFAOYSA-N
XLogP0.76
TPSA96.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-5-(methoxymethyl)-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-5-(methoxymethyl)-1,3,4-oxadiazol-2-one (CID 75380174) is 3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-5-(methoxymethyl)-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-5-(methoxymethyl)-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-5-(methoxymethyl)-1,3,4-oxadiazol-2-one is CCCCc1noc(Cn2nc(COC)oc2=O)n1.
What is the InChIKey of 3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-5-(methoxymethyl)-1,3,4-oxadiazol-2-one?
The InChIKey is SITBBUSKLIUWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O4/c1-3-4-5-8-12-9(19-14-8)6-15-11(16)18-10(13-15)7-17-2/h3-7H2,1-2H3.
What are the key properties of 3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-5-(methoxymethyl)-1,3,4-oxadiazol-2-one?
3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-5-(methoxymethyl)-1,3,4-oxadiazol-2-one has a molecular weight of 268.27 g/mol, XLogP of 0.76, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-5-(methoxymethyl)-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 75380174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).