3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)propan-1-amine

C14H17ClFN3OS — CID 81448876

IUPAC3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)propan-1-amine
SMILESCOCCNCCCc1nnc(-c2cccc(F)c2Cl)s1
InChIInChI=1S/C14H17ClFN3OS/c1-20-9-8-17-7-3-6-12-18-19-14(21-12)10-4-2-5-11(16)13(10)15/h2,4-5,17H,3,6-9H2,1H3
InChIKeyJGRNCLGNHQYLPH-UHFFFAOYSA-N
MW329.83 g/mol
LogP3.17
Rot. Bonds8

About 3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)propan-1-amine

3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)propan-1-amine (PubChem CID 81448876) has the molecular formula C14H17ClFN3OS and a molecular weight of 329.83 g/mol. Its IUPAC name is 3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)propan-1-amine.

Molecular Properties

Compound Name3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)propan-1-amine
PubChem CID81448876
Molecular FormulaC14H17ClFN3OS
Molecular Weight329.83 g/mol
Exact Mass329.08
IUPAC Name3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)propan-1-amine
SMILESCOCCNCCCc1nnc(-c2cccc(F)c2Cl)s1
InChIInChI=1S/C14H17ClFN3OS/c1-20-9-8-17-7-3-6-12-18-19-14(21-12)10-4-2-5-11(16)13(10)15/h2,4-5,17H,3,6-9H2,1H3
InChIKeyJGRNCLGNHQYLPH-UHFFFAOYSA-N
XLogP3.17
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 53.17
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-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine
CID 81461172
N-[3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine
CID 81448764
N-(2-methoxyethyl)-3-[5-(2-methylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 79212727
3-[5-[3-(2-methoxyethylamino)propyl]-1,3,4-thiadiazol-2-yl]-2-methylphenol
CID 82811298
2-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)ethanamine
CID 81478873
2-[5-(2-bromo-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)ethanamine
CID 114561280
3-[5-[2-(2-methoxyethylamino)ethyl]-1,3,4-thiadiazol-2-yl]-2-methylphenol
CID 82830259
N-[3-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine
CID 81480568
N'-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine
CID 113410553
N-[3-[5-(3-chloro-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-2-amine
CID 81252219
3-(5-hexyl-1,3,4-thiadiazol-2-yl)-N-(2-methoxyethyl)propan-1-amine
CID 114754218
N-[2-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
CID 81478434

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)propan-1-amine?
The IUPAC name of 3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)propan-1-amine (CID 81448876) is 3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)propan-1-amine.
What is the SMILES notation for 3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)propan-1-amine?
The canonical SMILES for 3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)propan-1-amine is COCCNCCCc1nnc(-c2cccc(F)c2Cl)s1.
What is the InChIKey of 3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)propan-1-amine?
The InChIKey is JGRNCLGNHQYLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN3OS/c1-20-9-8-17-7-3-6-12-18-19-14(21-12)10-4-2-5-11(16)13(10)15/h2,4-5,17H,3,6-9H2,1H3.
What are the key properties of 3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)propan-1-amine?
3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)propan-1-amine has a molecular weight of 329.83 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)propan-1-amine is sourced from PubChem (CID 81448876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).