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

C14H10N4O2S — CID 167771781

IUPAC2-[3-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]-1-benzothiophen-5-amine
SMILESNc1ccc2sc(-c3nc(Cc4ccno4)no3)cc2c1
InChIInChI=1S/C14H10N4O2S/c15-9-1-2-11-8(5-9)6-12(21-11)14-17-13(18-20-14)7-10-3-4-16-19-10/h1-6H,7,15H2
InChIKeyMVQUWVUXDWBYAB-UHFFFAOYSA-N
MW298.33 g/mol
LogP3.11
Rot. Bonds3

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

2-[3-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]-1-benzothiophen-5-amine (PubChem CID 167771781) has the molecular formula C14H10N4O2S and a molecular weight of 298.33 g/mol. Its IUPAC name is 2-[3-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]-1-benzothiophen-5-amine.

Molecular Properties

Compound Name2-[3-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]-1-benzothiophen-5-amine
PubChem CID167771781
Molecular FormulaC14H10N4O2S
Molecular Weight298.33 g/mol
Exact Mass298.05
IUPAC Name2-[3-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]-1-benzothiophen-5-amine
SMILESNc1ccc2sc(-c3nc(Cc4ccno4)no3)cc2c1
InChIInChI=1S/C14H10N4O2S/c15-9-1-2-11-8(5-9)6-12(21-11)14-17-13(18-20-14)7-10-3-4-16-19-10/h1-6H,7,15H2
InChIKeyMVQUWVUXDWBYAB-UHFFFAOYSA-N
XLogP3.11
TPSA90.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]-1-benzothiophen-5-amine?
The IUPAC name of 2-[3-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]-1-benzothiophen-5-amine (CID 167771781) is 2-[3-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]-1-benzothiophen-5-amine.
What is the SMILES notation for 2-[3-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]-1-benzothiophen-5-amine?
The canonical SMILES for 2-[3-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]-1-benzothiophen-5-amine is Nc1ccc2sc(-c3nc(Cc4ccno4)no3)cc2c1.
What is the InChIKey of 2-[3-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]-1-benzothiophen-5-amine?
The InChIKey is MVQUWVUXDWBYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O2S/c15-9-1-2-11-8(5-9)6-12(21-11)14-17-13(18-20-14)7-10-3-4-16-19-10/h1-6H,7,15H2.
What are the key properties of 2-[3-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]-1-benzothiophen-5-amine?
2-[3-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]-1-benzothiophen-5-amine has a molecular weight of 298.33 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]-1-benzothiophen-5-amine is sourced from PubChem (CID 167771781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).