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

C15H21N3OS2 — CID 79212727

IUPACN-(2-methoxyethyl)-3-[5-(2-methylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
SMILESCOCCNCCCc1nnc(-c2ccccc2SC)s1
InChIInChI=1S/C15H21N3OS2/c1-19-11-10-16-9-5-8-14-17-18-15(21-14)12-6-3-4-7-13(12)20-2/h3-4,6-7,16H,5,8-11H2,1-2H3
InChIKeyMCCOCSYFHFXFNC-UHFFFAOYSA-N
MW323.49 g/mol
LogP3.10
Rot. Bonds9

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

N-(2-methoxyethyl)-3-[5-(2-methylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine (PubChem CID 79212727) has the molecular formula C15H21N3OS2 and a molecular weight of 323.49 g/mol. Its IUPAC name is N-(2-methoxyethyl)-3-[5-(2-methylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-3-[5-(2-methylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
PubChem CID79212727
Molecular FormulaC15H21N3OS2
Molecular Weight323.49 g/mol
Exact Mass323.11
IUPAC NameN-(2-methoxyethyl)-3-[5-(2-methylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
SMILESCOCCNCCCc1nnc(-c2ccccc2SC)s1
InChIInChI=1S/C15H21N3OS2/c1-19-11-10-16-9-5-8-14-17-18-15(21-14)12-6-3-4-7-13(12)20-2/h3-4,6-7,16H,5,8-11H2,1-2H3
InChIKeyMCCOCSYFHFXFNC-UHFFFAOYSA-N
XLogP3.10
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.49
LogP ≤ 53.10
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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Related Compounds

3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)propan-1-amine
CID 81448876
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
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
3-(5-hexyl-1,3,4-thiadiazol-2-yl)-N-(2-methoxyethyl)propan-1-amine
CID 114754218
N-(2-methoxyethyl)-3-[5-(propan-2-yloxymethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 112605790
3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine
CID 81461172
2-[5-(2-bromo-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)ethanamine
CID 114561280
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-(1-methylsulfonylethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 104522764
2-[3-(2-methoxyethylamino)propyl]aniline
CID 107274451

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-3-[5-(2-methylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
The IUPAC name of N-(2-methoxyethyl)-3-[5-(2-methylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine (CID 79212727) is N-(2-methoxyethyl)-3-[5-(2-methylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine.
What is the SMILES notation for N-(2-methoxyethyl)-3-[5-(2-methylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
The canonical SMILES for N-(2-methoxyethyl)-3-[5-(2-methylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine is COCCNCCCc1nnc(-c2ccccc2SC)s1.
What is the InChIKey of N-(2-methoxyethyl)-3-[5-(2-methylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
The InChIKey is MCCOCSYFHFXFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS2/c1-19-11-10-16-9-5-8-14-17-18-15(21-14)12-6-3-4-7-13(12)20-2/h3-4,6-7,16H,5,8-11H2,1-2H3.
What are the key properties of N-(2-methoxyethyl)-3-[5-(2-methylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
N-(2-methoxyethyl)-3-[5-(2-methylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine has a molecular weight of 323.49 g/mol, XLogP of 3.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-3-[5-(2-methylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine is sourced from PubChem (CID 79212727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).