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

C13H13N3OS — CID 55102006

IUPAC2-[5-(1-benzothiophen-3-yl)-1,2,4-oxadiazol-3-yl]propan-1-amine
SMILESCC(CN)c1noc(-c2csc3ccccc23)n1
InChIInChI=1S/C13H13N3OS/c1-8(6-14)12-15-13(17-16-12)10-7-18-11-5-3-2-4-9(10)11/h2-5,7-8H,6,14H2,1H3
InChIKeyJCFYCBCGCTWWFQ-UHFFFAOYSA-N
MW259.33 g/mol
LogP3.01
Rot. Bonds3

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

2-[5-(1-benzothiophen-3-yl)-1,2,4-oxadiazol-3-yl]propan-1-amine (PubChem CID 55102006) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 2-[5-(1-benzothiophen-3-yl)-1,2,4-oxadiazol-3-yl]propan-1-amine.

Molecular Properties

Compound Name2-[5-(1-benzothiophen-3-yl)-1,2,4-oxadiazol-3-yl]propan-1-amine
PubChem CID55102006
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name2-[5-(1-benzothiophen-3-yl)-1,2,4-oxadiazol-3-yl]propan-1-amine
SMILESCC(CN)c1noc(-c2csc3ccccc23)n1
InChIInChI=1S/C13H13N3OS/c1-8(6-14)12-15-13(17-16-12)10-7-18-11-5-3-2-4-9(10)11/h2-5,7-8H,6,14H2,1H3
InChIKeyJCFYCBCGCTWWFQ-UHFFFAOYSA-N
XLogP3.01
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(1-benzothiophen-3-yl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634363
2-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)propan-1-amine
CID 62653143
2-[5-(5-iodothiophen-3-yl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 79684730
2-[5-(1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 62653521
1-[2-(1-benzothiophen-3-yl)-1,3-thiazol-4-yl]ethanamine
CID 64542695
2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 62651517
2-[5-(4-bromo-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 113296181
5-[3-(1-aminopropan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methyl-1H-pyridin-4-one
CID 136966610
3-(1-benzothiophen-3-yl)-5-chloro-1,2,4-oxadiazole
CID 62698853
4-(1-benzothiophen-3-yl)-5-ethyl-1,3-oxazol-2-amine
CID 116831962
2-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 62652975
2-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 62651887

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-benzothiophen-3-yl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
The IUPAC name of 2-[5-(1-benzothiophen-3-yl)-1,2,4-oxadiazol-3-yl]propan-1-amine (CID 55102006) is 2-[5-(1-benzothiophen-3-yl)-1,2,4-oxadiazol-3-yl]propan-1-amine.
What is the SMILES notation for 2-[5-(1-benzothiophen-3-yl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
The canonical SMILES for 2-[5-(1-benzothiophen-3-yl)-1,2,4-oxadiazol-3-yl]propan-1-amine is CC(CN)c1noc(-c2csc3ccccc23)n1.
What is the InChIKey of 2-[5-(1-benzothiophen-3-yl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
The InChIKey is JCFYCBCGCTWWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c1-8(6-14)12-15-13(17-16-12)10-7-18-11-5-3-2-4-9(10)11/h2-5,7-8H,6,14H2,1H3.
What are the key properties of 2-[5-(1-benzothiophen-3-yl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
2-[5-(1-benzothiophen-3-yl)-1,2,4-oxadiazol-3-yl]propan-1-amine has a molecular weight of 259.33 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1-benzothiophen-3-yl)-1,2,4-oxadiazol-3-yl]propan-1-amine is sourced from PubChem (CID 55102006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).