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

C12H15BrN4OS — CID 107526419

IUPAC2-[5-(3-bromo-2-pyridinyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)ethanamine
SMILESCOCCNCCc1nnc(-c2ncccc2Br)s1
InChIInChI=1S/C12H15BrN4OS/c1-18-8-7-14-6-4-10-16-17-12(19-10)11-9(13)3-2-5-15-11/h2-3,5,14H,4,6-8H2,1H3
InChIKeySOKVWSSEWITXKD-UHFFFAOYSA-N
MW343.25 g/mol
LogP2.14
Rot. Bonds7

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

2-[5-(3-bromo-2-pyridinyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)ethanamine (PubChem CID 107526419) has the molecular formula C12H15BrN4OS and a molecular weight of 343.25 g/mol. Its IUPAC name is 2-[5-(3-bromo-2-pyridinyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)ethanamine.

Molecular Properties

Compound Name2-[5-(3-bromo-2-pyridinyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)ethanamine
PubChem CID107526419
Molecular FormulaC12H15BrN4OS
Molecular Weight343.25 g/mol
Exact Mass342.01
IUPAC Name2-[5-(3-bromo-2-pyridinyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)ethanamine
SMILESCOCCNCCc1nnc(-c2ncccc2Br)s1
InChIInChI=1S/C12H15BrN4OS/c1-18-8-7-14-6-4-10-16-17-12(19-10)11-9(13)3-2-5-15-11/h2-3,5,14H,4,6-8H2,1H3
InChIKeySOKVWSSEWITXKD-UHFFFAOYSA-N
XLogP2.14
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 52.14
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

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
2-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)ethanamine
CID 81478873
3-[5-[3-(2-methoxyethylamino)propyl]-1,3,4-thiadiazol-2-yl]-2-methylphenol
CID 82811298
N-(2-methoxyethyl)-3-[5-(2-methylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 79212727
N-[[5-(2,4-dibromophenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine
CID 107942017
N-(2-methoxyethyl)-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 104633095
N-[[5-(5-bromo-4-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine
CID 79996523
3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)propan-1-amine
CID 81448876
2-[5-(3-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine
CID 114020288
3-(2,6-dibromophenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 62599508
3-(2-bromophenyl)-N-(2-methoxyethyl)propan-1-amine
CID 62603094

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-bromo-2-pyridinyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)ethanamine?
The IUPAC name of 2-[5-(3-bromo-2-pyridinyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)ethanamine (CID 107526419) is 2-[5-(3-bromo-2-pyridinyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)ethanamine.
What is the SMILES notation for 2-[5-(3-bromo-2-pyridinyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)ethanamine?
The canonical SMILES for 2-[5-(3-bromo-2-pyridinyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)ethanamine is COCCNCCc1nnc(-c2ncccc2Br)s1.
What is the InChIKey of 2-[5-(3-bromo-2-pyridinyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)ethanamine?
The InChIKey is SOKVWSSEWITXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4OS/c1-18-8-7-14-6-4-10-16-17-12(19-10)11-9(13)3-2-5-15-11/h2-3,5,14H,4,6-8H2,1H3.
What are the key properties of 2-[5-(3-bromo-2-pyridinyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)ethanamine?
2-[5-(3-bromo-2-pyridinyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)ethanamine has a molecular weight of 343.25 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-bromo-2-pyridinyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)ethanamine is sourced from PubChem (CID 107526419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).