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

C14H15N3OS — CID 61406670

IUPAC1-[5-(1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-1-amine
SMILESCCCC(N)c1noc(-c2cc3ccccc3s2)n1
InChIInChI=1S/C14H15N3OS/c1-2-5-10(15)13-16-14(18-17-13)12-8-9-6-3-4-7-11(9)19-12/h3-4,6-8,10H,2,5,15H2,1H3
InChIKeyODDSCUSBRMLIIF-UHFFFAOYSA-N
MW273.36 g/mol
LogP3.75
Rot. Bonds4

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

1-[5-(1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-1-amine (PubChem CID 61406670) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is 1-[5-(1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-1-amine.

Molecular Properties

Compound Name1-[5-(1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-1-amine
PubChem CID61406670
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name1-[5-(1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-1-amine
SMILESCCCC(N)c1noc(-c2cc3ccccc3s2)n1
InChIInChI=1S/C14H15N3OS/c1-2-5-10(15)13-16-14(18-17-13)12-8-9-6-3-4-7-11(9)19-12/h3-4,6-8,10H,2,5,15H2,1H3
InChIKeyODDSCUSBRMLIIF-UHFFFAOYSA-N
XLogP3.75
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-1-amine?
The IUPAC name of 1-[5-(1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-1-amine (CID 61406670) is 1-[5-(1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-1-amine.
What is the SMILES notation for 1-[5-(1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-1-amine?
The canonical SMILES for 1-[5-(1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-1-amine is CCCC(N)c1noc(-c2cc3ccccc3s2)n1.
What is the InChIKey of 1-[5-(1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-1-amine?
The InChIKey is ODDSCUSBRMLIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS/c1-2-5-10(15)13-16-14(18-17-13)12-8-9-6-3-4-7-11(9)19-12/h3-4,6-8,10H,2,5,15H2,1H3.
What are the key properties of 1-[5-(1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-1-amine?
1-[5-(1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-1-amine has a molecular weight of 273.36 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-1-amine is sourced from PubChem (CID 61406670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).