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

C9H15N3O2S — CID 79962698

IUPAC1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
SMILESCCC(N)c1nc(C2CSCCO2)no1
InChIInChI=1S/C9H15N3O2S/c1-2-6(10)9-11-8(12-14-9)7-5-15-4-3-13-7/h6-7H,2-5,10H2,1H3
InChIKeyGQZQHGCZJVJGTA-UHFFFAOYSA-N
MW229.30 g/mol
LogP1.28
Rot. Bonds3

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

1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine (PubChem CID 79962698) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is 1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine.

Molecular Properties

Compound Name1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
PubChem CID79962698
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Name1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
SMILESCCC(N)c1nc(C2CSCCO2)no1
InChIInChI=1S/C9H15N3O2S/c1-2-6(10)9-11-8(12-14-9)7-5-15-4-3-13-7/h6-7H,2-5,10H2,1H3
InChIKeyGQZQHGCZJVJGTA-UHFFFAOYSA-N
XLogP1.28
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
The IUPAC name of 1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine (CID 79962698) is 1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine.
What is the SMILES notation for 1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
The canonical SMILES for 1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine is CCC(N)c1nc(C2CSCCO2)no1.
What is the InChIKey of 1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
The InChIKey is GQZQHGCZJVJGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-2-6(10)9-11-8(12-14-9)7-5-15-4-3-13-7/h6-7H,2-5,10H2,1H3.
What are the key properties of 1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine has a molecular weight of 229.30 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 1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine is sourced from PubChem (CID 79962698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).