2-[[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine

C12H14ClN3O2S — CID 79464180

IUPAC2-[[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
SMILESNCCOCc1nc(CSc2ccccc2Cl)no1
InChIInChI=1S/C12H14ClN3O2S/c13-9-3-1-2-4-10(9)19-8-11-15-12(18-16-11)7-17-6-5-14/h1-4H,5-8,14H2
InChIKeyVPDXGQWMJFHFCB-UHFFFAOYSA-N
MW299.78 g/mol
LogP2.49
Rot. Bonds7

About 2-[[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine

2-[[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine (PubChem CID 79464180) has the molecular formula C12H14ClN3O2S and a molecular weight of 299.78 g/mol. Its IUPAC name is 2-[[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine.

Molecular Properties

Compound Name2-[[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
PubChem CID79464180
Molecular FormulaC12H14ClN3O2S
Molecular Weight299.78 g/mol
Exact Mass299.05
IUPAC Name2-[[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
SMILESNCCOCc1nc(CSc2ccccc2Cl)no1
InChIInChI=1S/C12H14ClN3O2S/c13-9-3-1-2-4-10(9)19-8-11-15-12(18-16-11)7-17-6-5-14/h1-4H,5-8,14H2
InChIKeyVPDXGQWMJFHFCB-UHFFFAOYSA-N
XLogP2.49
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine 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-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine?
The IUPAC name of 2-[[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine (CID 79464180) is 2-[[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine.
What is the SMILES notation for 2-[[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine?
The canonical SMILES for 2-[[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine is NCCOCc1nc(CSc2ccccc2Cl)no1.
What is the InChIKey of 2-[[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine?
The InChIKey is VPDXGQWMJFHFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2S/c13-9-3-1-2-4-10(9)19-8-11-15-12(18-16-11)7-17-6-5-14/h1-4H,5-8,14H2.
What are the key properties of 2-[[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine?
2-[[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine has a molecular weight of 299.78 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine is sourced from PubChem (CID 79464180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).