6-nitro-N-(2-thiophen-3-ylethyl)-1,3-benzoxazol-2-amine

C13H11N3O3S — CID 79881171

IUPAC6-nitro-N-(2-thiophen-3-ylethyl)-1,3-benzoxazol-2-amine
SMILESO=[N+]([O-])c1ccc2nc(NCCc3ccsc3)oc2c1
InChIInChI=1S/C13H11N3O3S/c17-16(18)10-1-2-11-12(7-10)19-13(15-11)14-5-3-9-4-6-20-8-9/h1-2,4,6-8H,3,5H2,(H,14,15)
InChIKeyJDTPUKNHMVFWLO-UHFFFAOYSA-N
MW289.32 g/mol
LogP3.45
Rot. Bonds5

About 6-nitro-N-(2-thiophen-3-ylethyl)-1,3-benzoxazol-2-amine

6-nitro-N-(2-thiophen-3-ylethyl)-1,3-benzoxazol-2-amine (PubChem CID 79881171) has the molecular formula C13H11N3O3S and a molecular weight of 289.32 g/mol. Its IUPAC name is 6-nitro-N-(2-thiophen-3-ylethyl)-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name6-nitro-N-(2-thiophen-3-ylethyl)-1,3-benzoxazol-2-amine
PubChem CID79881171
Molecular FormulaC13H11N3O3S
Molecular Weight289.32 g/mol
Exact Mass289.05
IUPAC Name6-nitro-N-(2-thiophen-3-ylethyl)-1,3-benzoxazol-2-amine
SMILESO=[N+]([O-])c1ccc2nc(NCCc3ccsc3)oc2c1
InChIInChI=1S/C13H11N3O3S/c17-16(18)10-1-2-11-12(7-10)19-13(15-11)14-5-3-9-4-6-20-8-9/h1-2,4,6-8H,3,5H2,(H,14,15)
InChIKeyJDTPUKNHMVFWLO-UHFFFAOYSA-N
XLogP3.45
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-butyl-6-nitro-1,3-benzoxazol-2-amine
CID 12711470
N-[2-(cyclopenten-1-yl)ethyl]-6-nitro-1,3-benzoxazol-2-amine
CID 106177617
N-ethyl-N'-(6-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine
CID 79881765
6-nitro-N-(thiophen-2-ylmethyl)-1,3-benzoxazol-2-amine
CID 112725890
1-N-(6-nitro-1,3-benzoxazol-2-yl)butane-1,3-diamine
CID 79883228
6-nitro-2-(2-thiophen-3-ylethylamino)quinoline-4-carbonitrile
CID 133310476
N-(2-cyclopentylethyl)-6-nitro-1,3-benzoxazol-2-amine
CID 79881137
N-[(4-aminophenyl)methyl]-6-nitro-1,3-benzoxazol-2-amine
CID 116650460
N,N-dimethyl-3-[(6-nitro-1,3-benzoxazol-2-yl)amino]propanamide
CID 79882379
6-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1,3-benzoxazol-2-amine
CID 79883988
2-methyl-1-[(6-nitro-1,3-benzoxazol-2-yl)amino]propan-2-ol
CID 79883984
6-nitro-N-(thiolan-3-ylmethyl)-1,3-benzoxazol-2-amine
CID 107296777

Frequently Asked Questions

What is the IUPAC name of 6-nitro-N-(2-thiophen-3-ylethyl)-1,3-benzoxazol-2-amine?
The IUPAC name of 6-nitro-N-(2-thiophen-3-ylethyl)-1,3-benzoxazol-2-amine (CID 79881171) is 6-nitro-N-(2-thiophen-3-ylethyl)-1,3-benzoxazol-2-amine.
What is the SMILES notation for 6-nitro-N-(2-thiophen-3-ylethyl)-1,3-benzoxazol-2-amine?
The canonical SMILES for 6-nitro-N-(2-thiophen-3-ylethyl)-1,3-benzoxazol-2-amine is O=[N+]([O-])c1ccc2nc(NCCc3ccsc3)oc2c1.
What is the InChIKey of 6-nitro-N-(2-thiophen-3-ylethyl)-1,3-benzoxazol-2-amine?
The InChIKey is JDTPUKNHMVFWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3S/c17-16(18)10-1-2-11-12(7-10)19-13(15-11)14-5-3-9-4-6-20-8-9/h1-2,4,6-8H,3,5H2,(H,14,15).
What are the key properties of 6-nitro-N-(2-thiophen-3-ylethyl)-1,3-benzoxazol-2-amine?
6-nitro-N-(2-thiophen-3-ylethyl)-1,3-benzoxazol-2-amine has a molecular weight of 289.32 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-N-(2-thiophen-3-ylethyl)-1,3-benzoxazol-2-amine is sourced from PubChem (CID 79881171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).