3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-amine

C6H9N3O2S — CID 79962782

IUPAC3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-amine
SMILESNc1nc(C2CSCCO2)no1
InChIInChI=1S/C6H9N3O2S/c7-6-8-5(9-11-6)4-3-12-2-1-10-4/h4H,1-3H2,(H2,7,8,9)
InChIKeyMDDWIWDMPLNQKN-UHFFFAOYSA-N
MW187.22 g/mol
LogP0.46
Rot. Bonds1

About 3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-amine

3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-amine (PubChem CID 79962782) has the molecular formula C6H9N3O2S and a molecular weight of 187.22 g/mol. Its IUPAC name is 3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-amine.

Molecular Properties

Compound Name3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-amine
PubChem CID79962782
Molecular FormulaC6H9N3O2S
Molecular Weight187.22 g/mol
Exact Mass187.04
IUPAC Name3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-amine
SMILESNc1nc(C2CSCCO2)no1
InChIInChI=1S/C6H9N3O2S/c7-6-8-5(9-11-6)4-3-12-2-1-10-4/h4H,1-3H2,(H2,7,8,9)
InChIKeyMDDWIWDMPLNQKN-UHFFFAOYSA-N
XLogP0.46
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 83200505
N-cyclopropyl-3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-amine
CID 79969966
4-methyl-5-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-amine
CID 79963003
N-[[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine
CID 79963502
1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 79962698
3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]cyclobutan-1-ol
CID 79968592
4-[2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline
CID 80549567
(1R)-1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565460
N-ethyl-2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 79962578
2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
CID 79968590
[5,6-dimethyl-2-(1,4-oxathian-2-yl)pyrimidin-4-yl]hydrazine
CID 79969957
2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 79966199

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-amine?
The IUPAC name of 3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-amine (CID 79962782) is 3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-amine.
What is the SMILES notation for 3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-amine?
The canonical SMILES for 3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-amine is Nc1nc(C2CSCCO2)no1.
What is the InChIKey of 3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-amine?
The InChIKey is MDDWIWDMPLNQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2S/c7-6-8-5(9-11-6)4-3-12-2-1-10-4/h4H,1-3H2,(H2,7,8,9).
What are the key properties of 3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-amine?
3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-amine has a molecular weight of 187.22 g/mol, XLogP of 0.46, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-amine is sourced from PubChem (CID 79962782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).