1-[5-(1-benzothiophen-3-yl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine

C15H17N3O2S — CID 104634363

IUPAC1-[5-(1-benzothiophen-3-yl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
SMILESCCCOCC(N)c1noc(-c2csc3ccccc23)n1
InChIInChI=1S/C15H17N3O2S/c1-2-7-19-8-12(16)14-17-15(20-18-14)11-9-21-13-6-4-3-5-10(11)13/h3-6,9,12H,2,7-8,16H2,1H3
InChIKeyPUBYTSONQJOWEL-UHFFFAOYSA-N
MW303.39 g/mol
LogP3.38
Rot. Bonds6

About 1-[5-(1-benzothiophen-3-yl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine

1-[5-(1-benzothiophen-3-yl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine (PubChem CID 104634363) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 1-[5-(1-benzothiophen-3-yl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine.

Molecular Properties

Compound Name1-[5-(1-benzothiophen-3-yl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
PubChem CID104634363
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name1-[5-(1-benzothiophen-3-yl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
SMILESCCCOCC(N)c1noc(-c2csc3ccccc23)n1
InChIInChI=1S/C15H17N3O2S/c1-2-7-19-8-12(16)14-17-15(20-18-14)11-9-21-13-6-4-3-5-10(11)13/h3-6,9,12H,2,7-8,16H2,1H3
InChIKeyPUBYTSONQJOWEL-UHFFFAOYSA-N
XLogP3.38
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(1-benzothiophen-3-yl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 55102006
1-[5-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634361
1-[5-(3,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 107974498
1-[5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634413
1-[5-(3-ethyl-1-methylpyrazol-5-yl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634499
1-[5-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634412
1-[5-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634394
2-ethoxy-1-(5-quinolin-4-yl-1,2,4-oxadiazol-3-yl)ethanamine
CID 104633966
1-(5-benzyl-1,2,4-oxadiazol-3-yl)-2-propoxyethanamine
CID 104634245
1-[5-(5-bromo-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634479
1-[5-(3-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634275
1-[5-(3-chloro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634300

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-benzothiophen-3-yl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine?
The IUPAC name of 1-[5-(1-benzothiophen-3-yl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine (CID 104634363) is 1-[5-(1-benzothiophen-3-yl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine.
What is the SMILES notation for 1-[5-(1-benzothiophen-3-yl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine?
The canonical SMILES for 1-[5-(1-benzothiophen-3-yl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine is CCCOCC(N)c1noc(-c2csc3ccccc23)n1.
What is the InChIKey of 1-[5-(1-benzothiophen-3-yl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine?
The InChIKey is PUBYTSONQJOWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-2-7-19-8-12(16)14-17-15(20-18-14)11-9-21-13-6-4-3-5-10(11)13/h3-6,9,12H,2,7-8,16H2,1H3.
What are the key properties of 1-[5-(1-benzothiophen-3-yl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine?
1-[5-(1-benzothiophen-3-yl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine has a molecular weight of 303.39 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-benzothiophen-3-yl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine is sourced from PubChem (CID 104634363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).