3-(1,4-dioxan-2-yl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole

C11H17N3O3S — CID 66443293

IUPAC3-(1,4-dioxan-2-yl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
SMILESC1CSCC(Cc2nc(C3COCCO3)no2)N1
InChIInChI=1S/C11H17N3O3S/c1-4-18-7-8(12-1)5-10-13-11(14-17-10)9-6-15-2-3-16-9/h8-9,12H,1-7H2
InChIKeyOUSBUACBLYNKPY-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.41
Rot. Bonds3

About 3-(1,4-dioxan-2-yl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole

3-(1,4-dioxan-2-yl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole (PubChem CID 66443293) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is 3-(1,4-dioxan-2-yl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1,4-dioxan-2-yl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
PubChem CID66443293
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name3-(1,4-dioxan-2-yl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
SMILESC1CSCC(Cc2nc(C3COCCO3)no2)N1
InChIInChI=1S/C11H17N3O3S/c1-4-18-7-8(12-1)5-10-13-11(14-17-10)9-6-15-2-3-16-9/h8-9,12H,1-7H2
InChIKeyOUSBUACBLYNKPY-UHFFFAOYSA-N
XLogP0.41
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxan-2-yl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1,4-dioxan-2-yl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole (CID 66443293) is 3-(1,4-dioxan-2-yl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1,4-dioxan-2-yl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1,4-dioxan-2-yl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole is C1CSCC(Cc2nc(C3COCCO3)no2)N1.
What is the InChIKey of 3-(1,4-dioxan-2-yl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole?
The InChIKey is OUSBUACBLYNKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-4-18-7-8(12-1)5-10-13-11(14-17-10)9-6-15-2-3-16-9/h8-9,12H,1-7H2.
What are the key properties of 3-(1,4-dioxan-2-yl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole?
3-(1,4-dioxan-2-yl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole has a molecular weight of 271.34 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxan-2-yl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 66443293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).