1-[4-(4-bromo-2,5-diethoxyphenyl)-1,3-thiazol-2-yl]-N-methylethanamine

C16H21BrN2O2S — CID 3906583

IUPAC1-[4-(4-bromo-2,5-diethoxyphenyl)-1,3-thiazol-2-yl]-N-methylethanamine
SMILESCCOc1cc(-c2csc(C(C)NC)n2)c(OCC)cc1Br
InChIInChI=1S/C16H21BrN2O2S/c1-5-20-14-8-12(17)15(21-6-2)7-11(14)13-9-22-16(19-13)10(3)18-4/h7-10,18H,5-6H2,1-4H3
InChIKeyDPRRDFGVENWJRZ-UHFFFAOYSA-N
MW385.33 g/mol
LogP4.65
Rot. Bonds7

About 1-[4-(4-bromo-2,5-diethoxyphenyl)-1,3-thiazol-2-yl]-N-methylethanamine

1-[4-(4-bromo-2,5-diethoxyphenyl)-1,3-thiazol-2-yl]-N-methylethanamine (PubChem CID 3906583) has the molecular formula C16H21BrN2O2S and a molecular weight of 385.33 g/mol. Its IUPAC name is 1-[4-(4-bromo-2,5-diethoxyphenyl)-1,3-thiazol-2-yl]-N-methylethanamine.

Molecular Properties

Compound Name1-[4-(4-bromo-2,5-diethoxyphenyl)-1,3-thiazol-2-yl]-N-methylethanamine
PubChem CID3906583
Molecular FormulaC16H21BrN2O2S
Molecular Weight385.33 g/mol
Exact Mass384.05
IUPAC Name1-[4-(4-bromo-2,5-diethoxyphenyl)-1,3-thiazol-2-yl]-N-methylethanamine
SMILESCCOc1cc(-c2csc(C(C)NC)n2)c(OCC)cc1Br
InChIInChI=1S/C16H21BrN2O2S/c1-5-20-14-8-12(17)15(21-6-2)7-11(14)13-9-22-16(19-13)10(3)18-4/h7-10,18H,5-6H2,1-4H3
InChIKeyDPRRDFGVENWJRZ-UHFFFAOYSA-N
XLogP4.65
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.33
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-tert-butyl-2,5-diethoxyphenyl)-1,3-thiazol-2-yl]-N-methylethanamine
CID 3404523
1-[4-(2-ethoxy-5-methylphenyl)-1,3-thiazol-2-yl]-N-methylethanamine
CID 4308987
1-[4-(5-chloro-2-ethoxyphenyl)-1,3-thiazol-2-yl]-N-methylethanamine
CID 5239205
1-[4-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-1,3-thiazol-2-yl]-N-methylethanamine
CID 3647690
1-[4-(3,5-dichloro-2-ethoxyphenyl)-1,3-thiazol-2-yl]-N-methylethanamine
CID 3261335
1-[4-(4-ethoxy-3-fluorophenyl)-1,3-thiazol-2-yl]-N-methylethanamine
CID 3616998
1-[4-(5-bromo-2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]-N-methylethanamine
CID 3334152
1-[4-(2-bromophenyl)-1,3-thiazol-2-yl]-N-methylethanamine
CID 3890343
1-[4-(2-bromo-5-methylphenyl)-1,3-thiazol-2-yl]-N-methylethanamine
CID 5137111
1-[4-(3,5-ditert-butyl-4-ethoxyphenyl)-1,3-thiazol-2-yl]-N-methylethanamine
CID 4569861
[4-(2-bromo-4,5-diethoxyphenyl)-1,3-thiazol-2-yl]methanamine
CID 3891143
N-methyl-1-[4-(2-methylphenyl)-1,3-thiazol-2-yl]ethanamine
CID 4984856

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromo-2,5-diethoxyphenyl)-1,3-thiazol-2-yl]-N-methylethanamine?
The IUPAC name of 1-[4-(4-bromo-2,5-diethoxyphenyl)-1,3-thiazol-2-yl]-N-methylethanamine (CID 3906583) is 1-[4-(4-bromo-2,5-diethoxyphenyl)-1,3-thiazol-2-yl]-N-methylethanamine.
What is the SMILES notation for 1-[4-(4-bromo-2,5-diethoxyphenyl)-1,3-thiazol-2-yl]-N-methylethanamine?
The canonical SMILES for 1-[4-(4-bromo-2,5-diethoxyphenyl)-1,3-thiazol-2-yl]-N-methylethanamine is CCOc1cc(-c2csc(C(C)NC)n2)c(OCC)cc1Br.
What is the InChIKey of 1-[4-(4-bromo-2,5-diethoxyphenyl)-1,3-thiazol-2-yl]-N-methylethanamine?
The InChIKey is DPRRDFGVENWJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2S/c1-5-20-14-8-12(17)15(21-6-2)7-11(14)13-9-22-16(19-13)10(3)18-4/h7-10,18H,5-6H2,1-4H3.
What are the key properties of 1-[4-(4-bromo-2,5-diethoxyphenyl)-1,3-thiazol-2-yl]-N-methylethanamine?
1-[4-(4-bromo-2,5-diethoxyphenyl)-1,3-thiazol-2-yl]-N-methylethanamine has a molecular weight of 385.33 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromo-2,5-diethoxyphenyl)-1,3-thiazol-2-yl]-N-methylethanamine is sourced from PubChem (CID 3906583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).