2-methoxy-N-[[5-(4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine

C13H17N3O2S — CID 80623634

IUPAC2-methoxy-N-[[5-(4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
SMILESCOCCNCc1nnc(Oc2ccc(C)cc2)s1
InChIInChI=1S/C13H17N3O2S/c1-10-3-5-11(6-4-10)18-13-16-15-12(19-13)9-14-7-8-17-2/h3-6,14H,7-9H2,1-2H3
InChIKeyIKZNTAQBKLWJTC-UHFFFAOYSA-N
MW279.37 g/mol
LogP2.37
Rot. Bonds7

About 2-methoxy-N-[[5-(4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine

2-methoxy-N-[[5-(4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine (PubChem CID 80623634) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 2-methoxy-N-[[5-(4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-[[5-(4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
PubChem CID80623634
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name2-methoxy-N-[[5-(4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
SMILESCOCCNCc1nnc(Oc2ccc(C)cc2)s1
InChIInChI=1S/C13H17N3O2S/c1-10-3-5-11(6-4-10)18-13-16-15-12(19-13)9-14-7-8-17-2/h3-6,14H,7-9H2,1-2H3
InChIKeyIKZNTAQBKLWJTC-UHFFFAOYSA-N
XLogP2.37
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-methoxy-N-[[5-(4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine with MolForge

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

Launch Full Analysis

Related Compounds

N-[[5-(4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine
CID 80620284
N-[[5-(4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80623942
N-[[5-(2,3-dichlorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine
CID 80623518
N-[[5-(3-chloro-2-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine
CID 116690114
1-[5-(4-methoxyphenoxy)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine
CID 80620937
N-[[5-(4-ethylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80624212
2-methoxy-N-[[5-(2-thiophen-2-ylethoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80620130
N-[[5-[4-(2-methoxyethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine
CID 80624253
2-methoxy-N-[[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]methyl]ethanamine
CID 62543228
N-[[5-(3-fluoro-4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine
CID 107170637
N-[[5-(3,5-dimethoxyphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80624392
N-[[5-(3-iodophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 80620568

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[5-(4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The IUPAC name of 2-methoxy-N-[[5-(4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine (CID 80623634) is 2-methoxy-N-[[5-(4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-[[5-(4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The canonical SMILES for 2-methoxy-N-[[5-(4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine is COCCNCc1nnc(Oc2ccc(C)cc2)s1.
What is the InChIKey of 2-methoxy-N-[[5-(4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The InChIKey is IKZNTAQBKLWJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-10-3-5-11(6-4-10)18-13-16-15-12(19-13)9-14-7-8-17-2/h3-6,14H,7-9H2,1-2H3.
What are the key properties of 2-methoxy-N-[[5-(4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
2-methoxy-N-[[5-(4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine has a molecular weight of 279.37 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[5-(4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine is sourced from PubChem (CID 80623634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).