2-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)ethanamine

C14H18FN3OS — CID 81478873

IUPAC2-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)ethanamine
SMILESCOCCNCCc1nnc(-c2cccc(C)c2F)s1
InChIInChI=1S/C14H18FN3OS/c1-10-4-3-5-11(13(10)15)14-18-17-12(20-14)6-7-16-8-9-19-2/h3-5,16H,6-9H2,1-2H3
InChIKeyOTNHLDGBXAYILH-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.43
Rot. Bonds7

About 2-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)ethanamine

2-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)ethanamine (PubChem CID 81478873) has the molecular formula C14H18FN3OS and a molecular weight of 295.38 g/mol. Its IUPAC name is 2-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)ethanamine.

Molecular Properties

Compound Name2-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)ethanamine
PubChem CID81478873
Molecular FormulaC14H18FN3OS
Molecular Weight295.38 g/mol
Exact Mass295.12
IUPAC Name2-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)ethanamine
SMILESCOCCNCCc1nnc(-c2cccc(C)c2F)s1
InChIInChI=1S/C14H18FN3OS/c1-10-4-3-5-11(13(10)15)14-18-17-12(20-14)6-7-16-8-9-19-2/h3-5,16H,6-9H2,1-2H3
InChIKeyOTNHLDGBXAYILH-UHFFFAOYSA-N
XLogP2.43
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[2-(2-methoxyethylamino)ethyl]-1,3,4-thiadiazol-2-yl]-2-methylphenol
CID 82830259
N-[2-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
CID 81478434
2-[5-(2-bromo-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)ethanamine
CID 114561280
3-[5-[3-(2-methoxyethylamino)propyl]-1,3,4-thiadiazol-2-yl]-2-methylphenol
CID 82811298
3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)propan-1-amine
CID 81448876
N-[3-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine
CID 81480568
N-(2-methoxyethyl)-3-[5-(2-methylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 79212727
2-[5-(3-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine
CID 114020288
2-[5-(3-bromo-2-pyridinyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)ethanamine
CID 107526419
N-[[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine
CID 81479222
N-(2-methoxyethyl)-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 104633095
N-[[5-(2-fluoro-3-methylphenyl)-1,3-oxazol-2-yl]methyl]-2-methoxyethanamine
CID 81478772

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)ethanamine?
The IUPAC name of 2-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)ethanamine (CID 81478873) is 2-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)ethanamine.
What is the SMILES notation for 2-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)ethanamine?
The canonical SMILES for 2-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)ethanamine is COCCNCCc1nnc(-c2cccc(C)c2F)s1.
What is the InChIKey of 2-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)ethanamine?
The InChIKey is OTNHLDGBXAYILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3OS/c1-10-4-3-5-11(13(10)15)14-18-17-12(20-14)6-7-16-8-9-19-2/h3-5,16H,6-9H2,1-2H3.
What are the key properties of 2-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)ethanamine?
2-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)ethanamine has a molecular weight of 295.38 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)ethanamine is sourced from PubChem (CID 81478873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).