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

C14H19N3O2S — CID 66066618

IUPAC2-methoxy-N-[[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine
SMILESCOCCNCc1nc(CSc2ccc(C)cc2)no1
InChIInChI=1S/C14H19N3O2S/c1-11-3-5-12(6-4-11)20-10-13-16-14(19-17-13)9-15-7-8-18-2/h3-6,15H,7-10H2,1-2H3
InChIKeyMRLLJIZEFKMYHN-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.41
Rot. Bonds8

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

2-methoxy-N-[[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine (PubChem CID 66066618) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-methoxy-N-[[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-[[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine
PubChem CID66066618
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name2-methoxy-N-[[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine
SMILESCOCCNCc1nc(CSc2ccc(C)cc2)no1
InChIInChI=1S/C14H19N3O2S/c1-11-3-5-12(6-4-11)20-10-13-16-14(19-17-13)9-15-7-8-18-2/h3-6,15H,7-10H2,1-2H3
InChIKeyMRLLJIZEFKMYHN-UHFFFAOYSA-N
XLogP2.41
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The IUPAC name of 2-methoxy-N-[[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine (CID 66066618) is 2-methoxy-N-[[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-[[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The canonical SMILES for 2-methoxy-N-[[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine is COCCNCc1nc(CSc2ccc(C)cc2)no1.
What is the InChIKey of 2-methoxy-N-[[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The InChIKey is MRLLJIZEFKMYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-11-3-5-12(6-4-11)20-10-13-16-14(19-17-13)9-15-7-8-18-2/h3-6,15H,7-10H2,1-2H3.
What are the key properties of 2-methoxy-N-[[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
2-methoxy-N-[[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine has a molecular weight of 293.39 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 66066618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).