N-[[5-(5-bromo-4-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine

C11H14BrN3OS2 — CID 79996523

IUPACN-[[5-(5-bromo-4-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1nnc(-c2cc(C)c(Br)s2)s1
InChIInChI=1S/C11H14BrN3OS2/c1-7-5-8(17-10(7)12)11-15-14-9(18-11)6-13-3-4-16-2/h5,13H,3-4,6H2,1-2H3
InChIKeyOOWMVILZXMZYQA-UHFFFAOYSA-N
MW348.29 g/mol
LogP3.07
Rot. Bonds6

About N-[[5-(5-bromo-4-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine

N-[[5-(5-bromo-4-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine (PubChem CID 79996523) has the molecular formula C11H14BrN3OS2 and a molecular weight of 348.29 g/mol. Its IUPAC name is N-[[5-(5-bromo-4-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[5-(5-bromo-4-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine
PubChem CID79996523
Molecular FormulaC11H14BrN3OS2
Molecular Weight348.29 g/mol
Exact Mass346.98
IUPAC NameN-[[5-(5-bromo-4-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1nnc(-c2cc(C)c(Br)s2)s1
InChIInChI=1S/C11H14BrN3OS2/c1-7-5-8(17-10(7)12)11-15-14-9(18-11)6-13-3-4-16-2/h5,13H,3-4,6H2,1-2H3
InChIKeyOOWMVILZXMZYQA-UHFFFAOYSA-N
XLogP3.07
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.29
LogP ≤ 53.07
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

N-[[5-(2,4-dibromophenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine
CID 107942017
N-[2-[5-(5-bromo-4-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]ethyl]propan-2-amine
CID 79996871
2-(5-bromo-4-methylthiophen-2-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole
CID 79996522
2-methoxy-N-[(5-pyrimidin-5-yl-1,3,4-thiadiazol-2-yl)methyl]ethanamine
CID 102922976
N-[[5-(5-ethylfuran-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine
CID 79084228
3-(5-bromo-4-methylthiophen-2-yl)-N-(2-methoxyethyl)-3-methylbutan-1-amine
CID 79992461
2-methoxy-N-[[5-(4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80623634
N-[(4,5-dibromothiophen-2-yl)methyl]-2-methoxyethanamine
CID 80536287
2-methoxy-N-[[5-[(2-methylpropan-2-yl)oxymethyl]-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 112605807
6-(5-bromo-4-methylthiophen-2-yl)-N-(2-methoxyethyl)hexan-1-amine
CID 79992354
2-[5-(3-bromo-2-pyridinyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)ethanamine
CID 107526419
2-methoxy-N-[[5-(2-methylbutyl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 114877363

Frequently Asked Questions

What is the IUPAC name of N-[[5-(5-bromo-4-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[5-(5-bromo-4-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine (CID 79996523) is N-[[5-(5-bromo-4-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[5-(5-bromo-4-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[5-(5-bromo-4-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine is COCCNCc1nnc(-c2cc(C)c(Br)s2)s1.
What is the InChIKey of N-[[5-(5-bromo-4-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine?
The InChIKey is OOWMVILZXMZYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3OS2/c1-7-5-8(17-10(7)12)11-15-14-9(18-11)6-13-3-4-16-2/h5,13H,3-4,6H2,1-2H3.
What are the key properties of N-[[5-(5-bromo-4-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine?
N-[[5-(5-bromo-4-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine has a molecular weight of 348.29 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(5-bromo-4-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 79996523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).