2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-ethoxyaniline

C15H21N3O2S — CID 79512737

IUPAC2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-ethoxyaniline
SMILESCCOc1ccc(N)c(SCc2nc(C(C)(C)C)no2)c1
InChIInChI=1S/C15H21N3O2S/c1-5-19-10-6-7-11(16)12(8-10)21-9-13-17-14(18-20-13)15(2,3)4/h6-8H,5,9,16H2,1-4H3
InChIKeyOXLRKULEOWVREJ-UHFFFAOYSA-N
MW307.42 g/mol
LogP3.64
Rot. Bonds5

About 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-ethoxyaniline

2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-ethoxyaniline (PubChem CID 79512737) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-ethoxyaniline.

Molecular Properties

Compound Name2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-ethoxyaniline
PubChem CID79512737
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-ethoxyaniline
SMILESCCOc1ccc(N)c(SCc2nc(C(C)(C)C)no2)c1
InChIInChI=1S/C15H21N3O2S/c1-5-19-10-6-7-11(16)12(8-10)21-9-13-17-14(18-20-13)15(2,3)4/h6-8H,5,9,16H2,1-4H3
InChIKeyOXLRKULEOWVREJ-UHFFFAOYSA-N
XLogP3.64
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-ethoxyaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-ethoxyaniline?
The IUPAC name of 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-ethoxyaniline (CID 79512737) is 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-ethoxyaniline.
What is the SMILES notation for 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-ethoxyaniline?
The canonical SMILES for 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-ethoxyaniline is CCOc1ccc(N)c(SCc2nc(C(C)(C)C)no2)c1.
What is the InChIKey of 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-ethoxyaniline?
The InChIKey is OXLRKULEOWVREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-5-19-10-6-7-11(16)12(8-10)21-9-13-17-14(18-20-13)15(2,3)4/h6-8H,5,9,16H2,1-4H3.
What are the key properties of 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-ethoxyaniline?
2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-ethoxyaniline has a molecular weight of 307.42 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-ethoxyaniline is sourced from PubChem (CID 79512737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).