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

C11H19N3O3S — CID 81083853

IUPAC4-methoxy-1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCOCCCC(N)c1nc(C2CSCCO2)no1
InChIInChI=1S/C11H19N3O3S/c1-15-4-2-3-8(12)11-13-10(14-17-11)9-7-18-6-5-16-9/h8-9H,2-7,12H2,1H3
InChIKeyDUAOQKUBPBKETJ-UHFFFAOYSA-N
MW273.36 g/mol
LogP1.30
Rot. Bonds6

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

4-methoxy-1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine (PubChem CID 81083853) has the molecular formula C11H19N3O3S and a molecular weight of 273.36 g/mol. Its IUPAC name is 4-methoxy-1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine.

Molecular Properties

Compound Name4-methoxy-1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
PubChem CID81083853
Molecular FormulaC11H19N3O3S
Molecular Weight273.36 g/mol
Exact Mass273.11
IUPAC Name4-methoxy-1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCOCCCC(N)c1nc(C2CSCCO2)no1
InChIInChI=1S/C11H19N3O3S/c1-15-4-2-3-8(12)11-13-10(14-17-11)9-7-18-6-5-16-9/h8-9H,2-7,12H2,1H3
InChIKeyDUAOQKUBPBKETJ-UHFFFAOYSA-N
XLogP1.30
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565460
1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 79962698
(1R)-3-methylsulfanyl-1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104909541
4-methoxy-1-[3-(4-methylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 81086229
1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine
CID 115385316
ethyl 2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
CID 79965528
4-methyl-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 79968839
(1S)-1-[3-(4-propan-2-ylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107145038
3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-amine
CID 79962782
N-ethyl-4-methyl-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 79970419
3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]-1-phenylpropan-1-amine
CID 79962025
1,1,1-trifluoro-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 79970557

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The IUPAC name of 4-methoxy-1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine (CID 81083853) is 4-methoxy-1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine.
What is the SMILES notation for 4-methoxy-1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The canonical SMILES for 4-methoxy-1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine is COCCCC(N)c1nc(C2CSCCO2)no1.
What is the InChIKey of 4-methoxy-1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The InChIKey is DUAOQKUBPBKETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3S/c1-15-4-2-3-8(12)11-13-10(14-17-11)9-7-18-6-5-16-9/h8-9H,2-7,12H2,1H3.
What are the key properties of 4-methoxy-1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
4-methoxy-1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine has a molecular weight of 273.36 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine is sourced from PubChem (CID 81083853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).