2-propoxy-1-[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine

C15H21N3O2S — CID 104634285

IUPAC2-propoxy-1-[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine
SMILESCCCOCC(N)c1noc(-c2cc3c(s2)CCCC3)n1
InChIInChI=1S/C15H21N3O2S/c1-2-7-19-9-11(16)14-17-15(20-18-14)13-8-10-5-3-4-6-12(10)21-13/h8,11H,2-7,9,16H2,1H3
InChIKeyPBECBHBEYJPMNE-UHFFFAOYSA-N
MW307.42 g/mol
LogP3.10
Rot. Bonds6

About 2-propoxy-1-[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine

2-propoxy-1-[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine (PubChem CID 104634285) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 2-propoxy-1-[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine.

Molecular Properties

Compound Name2-propoxy-1-[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine
PubChem CID104634285
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name2-propoxy-1-[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine
SMILESCCCOCC(N)c1noc(-c2cc3c(s2)CCCC3)n1
InChIInChI=1S/C15H21N3O2S/c1-2-7-19-9-11(16)14-17-15(20-18-14)13-8-10-5-3-4-6-12(10)21-13/h8,11H,2-7,9,16H2,1H3
InChIKeyPBECBHBEYJPMNE-UHFFFAOYSA-N
XLogP3.10
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 53.10
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

1-[5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,2,4-oxadiazol-3-yl]-2-ethoxyethanamine
CID 104633885
2-methyl-1-[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 61324210
1-[5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]propan-1-ol
CID 103096145
1-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 62645545
1-[5-(3,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 107974498
1-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634440
cyclopropyl-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methanamine
CID 61324445
[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]methanamine
CID 61326220
1-[5-(3-chloro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634300
1-[5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634413
1-[5-(3-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634275
1-[5-(5-bromo-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634479

Frequently Asked Questions

What is the IUPAC name of 2-propoxy-1-[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine?
The IUPAC name of 2-propoxy-1-[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine (CID 104634285) is 2-propoxy-1-[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine.
What is the SMILES notation for 2-propoxy-1-[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine?
The canonical SMILES for 2-propoxy-1-[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine is CCCOCC(N)c1noc(-c2cc3c(s2)CCCC3)n1.
What is the InChIKey of 2-propoxy-1-[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine?
The InChIKey is PBECBHBEYJPMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-2-7-19-9-11(16)14-17-15(20-18-14)13-8-10-5-3-4-6-12(10)21-13/h8,11H,2-7,9,16H2,1H3.
What are the key properties of 2-propoxy-1-[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine?
2-propoxy-1-[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine has a molecular weight of 307.42 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propoxy-1-[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine is sourced from PubChem (CID 104634285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).