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

C12H17N3O2S2 — CID 80620130

IUPAC2-methoxy-N-[[5-(2-thiophen-2-ylethoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
SMILESCOCCNCc1nnc(OCCc2cccs2)s1
InChIInChI=1S/C12H17N3O2S2/c1-16-7-5-13-9-11-14-15-12(19-11)17-6-4-10-3-2-8-18-10/h2-3,8,13H,4-7,9H2,1H3
InChIKeyYTDFMNAUNFZVOE-UHFFFAOYSA-N
MW299.42 g/mol
LogP1.96
Rot. Bonds9

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

2-methoxy-N-[[5-(2-thiophen-2-ylethoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine (PubChem CID 80620130) has the molecular formula C12H17N3O2S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is 2-methoxy-N-[[5-(2-thiophen-2-ylethoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-[[5-(2-thiophen-2-ylethoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
PubChem CID80620130
Molecular FormulaC12H17N3O2S2
Molecular Weight299.42 g/mol
Exact Mass299.08
IUPAC Name2-methoxy-N-[[5-(2-thiophen-2-ylethoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
SMILESCOCCNCc1nnc(OCCc2cccs2)s1
InChIInChI=1S/C12H17N3O2S2/c1-16-7-5-13-9-11-14-15-12(19-11)17-6-4-10-3-2-8-18-10/h2-3,8,13H,4-7,9H2,1H3
InChIKeyYTDFMNAUNFZVOE-UHFFFAOYSA-N
XLogP1.96
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine
CID 80620284
5-[(2-methoxyethylamino)methyl]-N-(2-thiophen-2-ylethyl)-1,3,4-oxadiazol-2-amine
CID 106968158
2-methoxy-N-[[5-(4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80623634
N-[[5-(3-methoxypropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80624548
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
4-N-(2-methoxyethyl)-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,5,6-triamine
CID 19150523
2-methoxy-N-[[1-(thiophen-2-ylmethyl)imidazol-4-yl]methyl]ethanamine
CID 106720472
N-[[5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 80624096
3-methoxy-N-(2-thiophen-2-ylethyl)propan-1-amine
CID 60925441
N-[[5-(2-methoxyethoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine
CID 80623292
2-methoxy-N-[[1-(2-thiophen-2-ylethyl)cyclopropyl]methyl]ethanamine
CID 66026043

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[5-(2-thiophen-2-ylethoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The IUPAC name of 2-methoxy-N-[[5-(2-thiophen-2-ylethoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine (CID 80620130) is 2-methoxy-N-[[5-(2-thiophen-2-ylethoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-[[5-(2-thiophen-2-ylethoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The canonical SMILES for 2-methoxy-N-[[5-(2-thiophen-2-ylethoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine is COCCNCc1nnc(OCCc2cccs2)s1.
What is the InChIKey of 2-methoxy-N-[[5-(2-thiophen-2-ylethoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The InChIKey is YTDFMNAUNFZVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S2/c1-16-7-5-13-9-11-14-15-12(19-11)17-6-4-10-3-2-8-18-10/h2-3,8,13H,4-7,9H2,1H3.
What are the key properties of 2-methoxy-N-[[5-(2-thiophen-2-ylethoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
2-methoxy-N-[[5-(2-thiophen-2-ylethoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine has a molecular weight of 299.42 g/mol, XLogP of 1.96, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[5-(2-thiophen-2-ylethoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine is sourced from PubChem (CID 80620130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).