1-[2-(7-bromo-1,3-benzodioxol-5-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine

C13H13BrN2O2S — CID 61283062

IUPAC1-[2-(7-bromo-1,3-benzodioxol-5-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine
SMILESCc1nc(-c2cc(Br)c3c(c2)OCO3)sc1C(C)N
InChIInChI=1S/C13H13BrN2O2S/c1-6(15)12-7(2)16-13(19-12)8-3-9(14)11-10(4-8)17-5-18-11/h3-4,6H,5,15H2,1-2H3
InChIKeyJKEMVRAUUUEQKK-UHFFFAOYSA-N
MW341.23 g/mol
LogP3.63
Rot. Bonds2

About 1-[2-(7-bromo-1,3-benzodioxol-5-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine

1-[2-(7-bromo-1,3-benzodioxol-5-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine (PubChem CID 61283062) has the molecular formula C13H13BrN2O2S and a molecular weight of 341.23 g/mol. Its IUPAC name is 1-[2-(7-bromo-1,3-benzodioxol-5-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine.

Molecular Properties

Compound Name1-[2-(7-bromo-1,3-benzodioxol-5-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine
PubChem CID61283062
Molecular FormulaC13H13BrN2O2S
Molecular Weight341.23 g/mol
Exact Mass339.99
IUPAC Name1-[2-(7-bromo-1,3-benzodioxol-5-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine
SMILESCc1nc(-c2cc(Br)c3c(c2)OCO3)sc1C(C)N
InChIInChI=1S/C13H13BrN2O2S/c1-6(15)12-7(2)16-13(19-12)8-3-9(14)11-10(4-8)17-5-18-11/h3-4,6H,5,15H2,1-2H3
InChIKeyJKEMVRAUUUEQKK-UHFFFAOYSA-N
XLogP3.63
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-(7-bromo-1,3-benzodioxol-5-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine
CID 61282663
1-[2-(3-bromo-4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethanamine
CID 61280524
1-[2-(4-bromo-3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethanamine
CID 81440491
5-(7-bromo-1,3-benzodioxol-5-yl)-2-methyl-3-propan-2-ylimidazol-4-amine
CID 62224666
2-(7-bromo-1,3-benzodioxol-5-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 114360710
ethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526109
2-(7-bromo-1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 62080430
2-(7-bromo-1,3-benzodioxol-5-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
CID 64975727
1-[2-(3,5-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethanamine
CID 61287396
2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-6-methyl-5-propan-2-ylpyrimidine
CID 63405600
1-[2-(7-bromo-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-ethylethanamine
CID 64544710
1-[2-(1,3-benzoxazol-6-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine
CID 116884498

Frequently Asked Questions

What is the IUPAC name of 1-[2-(7-bromo-1,3-benzodioxol-5-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine?
The IUPAC name of 1-[2-(7-bromo-1,3-benzodioxol-5-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine (CID 61283062) is 1-[2-(7-bromo-1,3-benzodioxol-5-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine.
What is the SMILES notation for 1-[2-(7-bromo-1,3-benzodioxol-5-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine?
The canonical SMILES for 1-[2-(7-bromo-1,3-benzodioxol-5-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine is Cc1nc(-c2cc(Br)c3c(c2)OCO3)sc1C(C)N.
What is the InChIKey of 1-[2-(7-bromo-1,3-benzodioxol-5-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine?
The InChIKey is JKEMVRAUUUEQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2S/c1-6(15)12-7(2)16-13(19-12)8-3-9(14)11-10(4-8)17-5-18-11/h3-4,6H,5,15H2,1-2H3.
What are the key properties of 1-[2-(7-bromo-1,3-benzodioxol-5-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine?
1-[2-(7-bromo-1,3-benzodioxol-5-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine has a molecular weight of 341.23 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(7-bromo-1,3-benzodioxol-5-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine is sourced from PubChem (CID 61283062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).