1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine

C13H23N3O2S2 — CID 115385316

IUPAC1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine
SMILESCCC1SCCSC1c1noc(C(N)CCCOC)n1
InChIInChI=1S/C13H23N3O2S2/c1-3-10-11(20-8-7-19-10)12-15-13(18-16-12)9(14)5-4-6-17-2/h9-11H,3-8,14H2,1-2H3
InChIKeyBMVSMJNEHTVTCO-UHFFFAOYSA-N
MW317.48 g/mol
LogP2.80
Rot. Bonds7

About 1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine

1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine (PubChem CID 115385316) has the molecular formula C13H23N3O2S2 and a molecular weight of 317.48 g/mol. Its IUPAC name is 1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine.

Molecular Properties

Compound Name1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine
PubChem CID115385316
Molecular FormulaC13H23N3O2S2
Molecular Weight317.48 g/mol
Exact Mass317.12
IUPAC Name1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine
SMILESCCC1SCCSC1c1noc(C(N)CCCOC)n1
InChIInChI=1S/C13H23N3O2S2/c1-3-10-11(20-8-7-19-10)12-15-13(18-16-12)9(14)5-4-6-17-2/h9-11H,3-8,14H2,1-2H3
InChIKeyBMVSMJNEHTVTCO-UHFFFAOYSA-N
XLogP2.80
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 52.80
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

1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine
CID 115385390
(1R)-1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565505
1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 115385268
2-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 115389102
1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 115385296
4-methoxy-1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 81083853
1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 115389024
1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 115385015
1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 115389117
(1S)-1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104915448
4-methoxy-1-[3-(4-methylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 81086229
N-ethyl-1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-amine
CID 115389103

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine?
The IUPAC name of 1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine (CID 115385316) is 1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine.
What is the SMILES notation for 1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine?
The canonical SMILES for 1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine is CCC1SCCSC1c1noc(C(N)CCCOC)n1.
What is the InChIKey of 1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine?
The InChIKey is BMVSMJNEHTVTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S2/c1-3-10-11(20-8-7-19-10)12-15-13(18-16-12)9(14)5-4-6-17-2/h9-11H,3-8,14H2,1-2H3.
What are the key properties of 1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine?
1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine has a molecular weight of 317.48 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine is sourced from PubChem (CID 115385316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).