3-[5-[3-(2-methoxyethylamino)propyl]-1,3,4-thiadiazol-2-yl]-2-methylphenol

C15H21N3O2S — CID 82811298

IUPAC3-[5-[3-(2-methoxyethylamino)propyl]-1,3,4-thiadiazol-2-yl]-2-methylphenol
SMILESCOCCNCCCc1nnc(-c2cccc(O)c2C)s1
InChIInChI=1S/C15H21N3O2S/c1-11-12(5-3-6-13(11)19)15-18-17-14(21-15)7-4-8-16-9-10-20-2/h3,5-6,16,19H,4,7-10H2,1-2H3
InChIKeyNVBSYHFYLWXLQV-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.39
Rot. Bonds8

About 3-[5-[3-(2-methoxyethylamino)propyl]-1,3,4-thiadiazol-2-yl]-2-methylphenol

3-[5-[3-(2-methoxyethylamino)propyl]-1,3,4-thiadiazol-2-yl]-2-methylphenol (PubChem CID 82811298) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 3-[5-[3-(2-methoxyethylamino)propyl]-1,3,4-thiadiazol-2-yl]-2-methylphenol.

Molecular Properties

Compound Name3-[5-[3-(2-methoxyethylamino)propyl]-1,3,4-thiadiazol-2-yl]-2-methylphenol
PubChem CID82811298
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name3-[5-[3-(2-methoxyethylamino)propyl]-1,3,4-thiadiazol-2-yl]-2-methylphenol
SMILESCOCCNCCCc1nnc(-c2cccc(O)c2C)s1
InChIInChI=1S/C15H21N3O2S/c1-11-12(5-3-6-13(11)19)15-18-17-14(21-15)7-4-8-16-9-10-20-2/h3,5-6,16,19H,4,7-10H2,1-2H3
InChIKeyNVBSYHFYLWXLQV-UHFFFAOYSA-N
XLogP2.39
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.39
H-Bond Donors ≤ 52
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-(2-methoxyethylamino)ethyl]-1,3,4-thiadiazol-2-yl]-2-methylphenol
CID 82830259
2-methyl-3-[5-[3-(propan-2-ylamino)propyl]-1,3,4-thiadiazol-2-yl]phenol
CID 82830189
2-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)ethanamine
CID 81478873
3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)propan-1-amine
CID 81448876
N-(2-methoxyethyl)-3-[5-(2-methylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 79212727
3-[5-(3-chloropropyl)-1,3,4-thiadiazol-2-yl]-2-methylphenol
CID 82830840
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
2-[5-(2-bromo-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)ethanamine
CID 114561280
3-[5-(3-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 107101157
3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine
CID 81461172
2-[5-(3-bromo-2-pyridinyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)ethanamine
CID 107526419

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-(2-methoxyethylamino)propyl]-1,3,4-thiadiazol-2-yl]-2-methylphenol?
The IUPAC name of 3-[5-[3-(2-methoxyethylamino)propyl]-1,3,4-thiadiazol-2-yl]-2-methylphenol (CID 82811298) is 3-[5-[3-(2-methoxyethylamino)propyl]-1,3,4-thiadiazol-2-yl]-2-methylphenol.
What is the SMILES notation for 3-[5-[3-(2-methoxyethylamino)propyl]-1,3,4-thiadiazol-2-yl]-2-methylphenol?
The canonical SMILES for 3-[5-[3-(2-methoxyethylamino)propyl]-1,3,4-thiadiazol-2-yl]-2-methylphenol is COCCNCCCc1nnc(-c2cccc(O)c2C)s1.
What is the InChIKey of 3-[5-[3-(2-methoxyethylamino)propyl]-1,3,4-thiadiazol-2-yl]-2-methylphenol?
The InChIKey is NVBSYHFYLWXLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-11-12(5-3-6-13(11)19)15-18-17-14(21-15)7-4-8-16-9-10-20-2/h3,5-6,16,19H,4,7-10H2,1-2H3.
What are the key properties of 3-[5-[3-(2-methoxyethylamino)propyl]-1,3,4-thiadiazol-2-yl]-2-methylphenol?
3-[5-[3-(2-methoxyethylamino)propyl]-1,3,4-thiadiazol-2-yl]-2-methylphenol has a molecular weight of 307.42 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-(2-methoxyethylamino)propyl]-1,3,4-thiadiazol-2-yl]-2-methylphenol is sourced from PubChem (CID 82811298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).