2-(thiophen-2-ylmethoxymethyl)-1,3-benzoxazol-5-amine

C13H12N2O2S — CID 79971437

IUPAC2-(thiophen-2-ylmethoxymethyl)-1,3-benzoxazol-5-amine
SMILESNc1ccc2oc(COCc3cccs3)nc2c1
InChIInChI=1S/C13H12N2O2S/c14-9-3-4-12-11(6-9)15-13(17-12)8-16-7-10-2-1-5-18-10/h1-6H,7-8,14H2
InChIKeyHPJPVEQECWABFN-UHFFFAOYSA-N
MW260.32 g/mol
LogP3.19
Rot. Bonds4

About 2-(thiophen-2-ylmethoxymethyl)-1,3-benzoxazol-5-amine

2-(thiophen-2-ylmethoxymethyl)-1,3-benzoxazol-5-amine (PubChem CID 79971437) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 2-(thiophen-2-ylmethoxymethyl)-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-(thiophen-2-ylmethoxymethyl)-1,3-benzoxazol-5-amine
PubChem CID79971437
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name2-(thiophen-2-ylmethoxymethyl)-1,3-benzoxazol-5-amine
SMILESNc1ccc2oc(COCc3cccs3)nc2c1
InChIInChI=1S/C13H12N2O2S/c14-9-3-4-12-11(6-9)15-13(17-12)8-16-7-10-2-1-5-18-10/h1-6H,7-8,14H2
InChIKeyHPJPVEQECWABFN-UHFFFAOYSA-N
XLogP3.19
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(thiophen-2-ylmethoxymethyl)-1,3-benzoxazol-5-amine?
The IUPAC name of 2-(thiophen-2-ylmethoxymethyl)-1,3-benzoxazol-5-amine (CID 79971437) is 2-(thiophen-2-ylmethoxymethyl)-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-(thiophen-2-ylmethoxymethyl)-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-(thiophen-2-ylmethoxymethyl)-1,3-benzoxazol-5-amine is Nc1ccc2oc(COCc3cccs3)nc2c1.
What is the InChIKey of 2-(thiophen-2-ylmethoxymethyl)-1,3-benzoxazol-5-amine?
The InChIKey is HPJPVEQECWABFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c14-9-3-4-12-11(6-9)15-13(17-12)8-16-7-10-2-1-5-18-10/h1-6H,7-8,14H2.
What are the key properties of 2-(thiophen-2-ylmethoxymethyl)-1,3-benzoxazol-5-amine?
2-(thiophen-2-ylmethoxymethyl)-1,3-benzoxazol-5-amine has a molecular weight of 260.32 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiophen-2-ylmethoxymethyl)-1,3-benzoxazol-5-amine is sourced from PubChem (CID 79971437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).