2-N-(2-thiophen-3-ylethyl)-1,3-benzoxazole-2,4-diamine

C13H13N3OS — CID 79892898

IUPAC2-N-(2-thiophen-3-ylethyl)-1,3-benzoxazole-2,4-diamine
SMILESNc1cccc2oc(NCCc3ccsc3)nc12
InChIInChI=1S/C13H13N3OS/c14-10-2-1-3-11-12(10)16-13(17-11)15-6-4-9-5-7-18-8-9/h1-3,5,7-8H,4,6,14H2,(H,15,16)
InChIKeyADGQDVPAARXKCA-UHFFFAOYSA-N
MW259.33 g/mol
LogP3.13
Rot. Bonds4

About 2-N-(2-thiophen-3-ylethyl)-1,3-benzoxazole-2,4-diamine

2-N-(2-thiophen-3-ylethyl)-1,3-benzoxazole-2,4-diamine (PubChem CID 79892898) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 2-N-(2-thiophen-3-ylethyl)-1,3-benzoxazole-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-thiophen-3-ylethyl)-1,3-benzoxazole-2,4-diamine
PubChem CID79892898
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name2-N-(2-thiophen-3-ylethyl)-1,3-benzoxazole-2,4-diamine
SMILESNc1cccc2oc(NCCc3ccsc3)nc12
InChIInChI=1S/C13H13N3OS/c14-10-2-1-3-11-12(10)16-13(17-11)15-6-4-9-5-7-18-8-9/h1-3,5,7-8H,4,6,14H2,(H,15,16)
InChIKeyADGQDVPAARXKCA-UHFFFAOYSA-N
XLogP3.13
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.13
H-Bond Donors ≤ 52
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-N-(2-thiophen-3-ylethyl)-1,3-benzoxazole-2,4-diamine?
The IUPAC name of 2-N-(2-thiophen-3-ylethyl)-1,3-benzoxazole-2,4-diamine (CID 79892898) is 2-N-(2-thiophen-3-ylethyl)-1,3-benzoxazole-2,4-diamine.
What is the SMILES notation for 2-N-(2-thiophen-3-ylethyl)-1,3-benzoxazole-2,4-diamine?
The canonical SMILES for 2-N-(2-thiophen-3-ylethyl)-1,3-benzoxazole-2,4-diamine is Nc1cccc2oc(NCCc3ccsc3)nc12.
What is the InChIKey of 2-N-(2-thiophen-3-ylethyl)-1,3-benzoxazole-2,4-diamine?
The InChIKey is ADGQDVPAARXKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c14-10-2-1-3-11-12(10)16-13(17-11)15-6-4-9-5-7-18-8-9/h1-3,5,7-8H,4,6,14H2,(H,15,16).
What are the key properties of 2-N-(2-thiophen-3-ylethyl)-1,3-benzoxazole-2,4-diamine?
2-N-(2-thiophen-3-ylethyl)-1,3-benzoxazole-2,4-diamine has a molecular weight of 259.33 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-thiophen-3-ylethyl)-1,3-benzoxazole-2,4-diamine is sourced from PubChem (CID 79892898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).