1-[5-(6-fluoro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-amine

C15H16FN3OS — CID 81105813

IUPAC1-[5-(6-fluoro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-amine
SMILESCC(C)(C)C(N)c1noc(-c2cc3ccc(F)cc3s2)n1
InChIInChI=1S/C15H16FN3OS/c1-15(2,3)12(17)13-18-14(20-19-13)11-6-8-4-5-9(16)7-10(8)21-11/h4-7,12H,17H2,1-3H3
InChIKeyJKSZCHKNDRDYBL-UHFFFAOYSA-N
MW305.38 g/mol
LogP4.14
Rot. Bonds2

About 1-[5-(6-fluoro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-amine

1-[5-(6-fluoro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-amine (PubChem CID 81105813) has the molecular formula C15H16FN3OS and a molecular weight of 305.38 g/mol. Its IUPAC name is 1-[5-(6-fluoro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-amine.

Molecular Properties

Compound Name1-[5-(6-fluoro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-amine
PubChem CID81105813
Molecular FormulaC15H16FN3OS
Molecular Weight305.38 g/mol
Exact Mass305.10
IUPAC Name1-[5-(6-fluoro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-amine
SMILESCC(C)(C)C(N)c1noc(-c2cc3ccc(F)cc3s2)n1
InChIInChI=1S/C15H16FN3OS/c1-15(2,3)12(17)13-18-14(20-19-13)11-6-8-4-5-9(16)7-10(8)21-11/h4-7,12H,17H2,1-3H3
InChIKeyJKSZCHKNDRDYBL-UHFFFAOYSA-N
XLogP4.14
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(6-fluoro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-amine?
The IUPAC name of 1-[5-(6-fluoro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-amine (CID 81105813) is 1-[5-(6-fluoro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-amine.
What is the SMILES notation for 1-[5-(6-fluoro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-amine?
The canonical SMILES for 1-[5-(6-fluoro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-amine is CC(C)(C)C(N)c1noc(-c2cc3ccc(F)cc3s2)n1.
What is the InChIKey of 1-[5-(6-fluoro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-amine?
The InChIKey is JKSZCHKNDRDYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3OS/c1-15(2,3)12(17)13-18-14(20-19-13)11-6-8-4-5-9(16)7-10(8)21-11/h4-7,12H,17H2,1-3H3.
What are the key properties of 1-[5-(6-fluoro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-amine?
1-[5-(6-fluoro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-amine has a molecular weight of 305.38 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(6-fluoro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-amine is sourced from PubChem (CID 81105813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).