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

C14H15BrN2O2S — CID 64544710

IUPAC1-[2-(7-bromo-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-ethylethanamine
SMILESCCNC(C)c1csc(-c2cc(Br)c3c(c2)OCO3)n1
InChIInChI=1S/C14H15BrN2O2S/c1-3-16-8(2)11-6-20-14(17-11)9-4-10(15)13-12(5-9)18-7-19-13/h4-6,8,16H,3,7H2,1-2H3
InChIKeyQPRQBLQREOLTBO-UHFFFAOYSA-N
MW355.26 g/mol
LogP3.97
Rot. Bonds4

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

1-[2-(7-bromo-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-ethylethanamine (PubChem CID 64544710) has the molecular formula C14H15BrN2O2S and a molecular weight of 355.26 g/mol. Its IUPAC name is 1-[2-(7-bromo-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[2-(7-bromo-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-ethylethanamine
PubChem CID64544710
Molecular FormulaC14H15BrN2O2S
Molecular Weight355.26 g/mol
Exact Mass354.00
IUPAC Name1-[2-(7-bromo-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-ethylethanamine
SMILESCCNC(C)c1csc(-c2cc(Br)c3c(c2)OCO3)n1
InChIInChI=1S/C14H15BrN2O2S/c1-3-16-8(2)11-6-20-14(17-11)9-4-10(15)13-12(5-9)18-7-19-13/h4-6,8,16H,3,7H2,1-2H3
InChIKeyQPRQBLQREOLTBO-UHFFFAOYSA-N
XLogP3.97
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(7-bromo-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-ethylethanamine?
The IUPAC name of 1-[2-(7-bromo-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-ethylethanamine (CID 64544710) is 1-[2-(7-bromo-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-ethylethanamine.
What is the SMILES notation for 1-[2-(7-bromo-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-ethylethanamine?
The canonical SMILES for 1-[2-(7-bromo-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-ethylethanamine is CCNC(C)c1csc(-c2cc(Br)c3c(c2)OCO3)n1.
What is the InChIKey of 1-[2-(7-bromo-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-ethylethanamine?
The InChIKey is QPRQBLQREOLTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2S/c1-3-16-8(2)11-6-20-14(17-11)9-4-10(15)13-12(5-9)18-7-19-13/h4-6,8,16H,3,7H2,1-2H3.
What are the key properties of 1-[2-(7-bromo-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-ethylethanamine?
1-[2-(7-bromo-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-ethylethanamine has a molecular weight of 355.26 g/mol, XLogP of 3.97, 4 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)-1,3-thiazol-4-yl]-N-ethylethanamine is sourced from PubChem (CID 64544710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).