2-(1,3-benzoxazol-2-yl)-1-(5-bromothiophen-3-yl)-N-ethylethanamine

C15H15BrN2OS — CID 107963012

IUPAC2-(1,3-benzoxazol-2-yl)-1-(5-bromothiophen-3-yl)-N-ethylethanamine
SMILESCCNC(Cc1nc2ccccc2o1)c1csc(Br)c1
InChIInChI=1S/C15H15BrN2OS/c1-2-17-12(10-7-14(16)20-9-10)8-15-18-11-5-3-4-6-13(11)19-15/h3-7,9,12,17H,2,8H2,1H3
InChIKeyVVGVSEBYZVTUBM-UHFFFAOYSA-N
MW351.27 g/mol
LogP4.55
Rot. Bonds5

About 2-(1,3-benzoxazol-2-yl)-1-(5-bromothiophen-3-yl)-N-ethylethanamine

2-(1,3-benzoxazol-2-yl)-1-(5-bromothiophen-3-yl)-N-ethylethanamine (PubChem CID 107963012) has the molecular formula C15H15BrN2OS and a molecular weight of 351.27 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yl)-1-(5-bromothiophen-3-yl)-N-ethylethanamine.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-yl)-1-(5-bromothiophen-3-yl)-N-ethylethanamine
PubChem CID107963012
Molecular FormulaC15H15BrN2OS
Molecular Weight351.27 g/mol
Exact Mass350.01
IUPAC Name2-(1,3-benzoxazol-2-yl)-1-(5-bromothiophen-3-yl)-N-ethylethanamine
SMILESCCNC(Cc1nc2ccccc2o1)c1csc(Br)c1
InChIInChI=1S/C15H15BrN2OS/c1-2-17-12(10-7-14(16)20-9-10)8-15-18-11-5-3-4-6-13(11)19-15/h3-7,9,12,17H,2,8H2,1H3
InChIKeyVVGVSEBYZVTUBM-UHFFFAOYSA-N
XLogP4.55
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-yl)-1-(5-bromothiophen-3-yl)-N-ethylethanamine?
The IUPAC name of 2-(1,3-benzoxazol-2-yl)-1-(5-bromothiophen-3-yl)-N-ethylethanamine (CID 107963012) is 2-(1,3-benzoxazol-2-yl)-1-(5-bromothiophen-3-yl)-N-ethylethanamine.
What is the SMILES notation for 2-(1,3-benzoxazol-2-yl)-1-(5-bromothiophen-3-yl)-N-ethylethanamine?
The canonical SMILES for 2-(1,3-benzoxazol-2-yl)-1-(5-bromothiophen-3-yl)-N-ethylethanamine is CCNC(Cc1nc2ccccc2o1)c1csc(Br)c1.
What is the InChIKey of 2-(1,3-benzoxazol-2-yl)-1-(5-bromothiophen-3-yl)-N-ethylethanamine?
The InChIKey is VVGVSEBYZVTUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2OS/c1-2-17-12(10-7-14(16)20-9-10)8-15-18-11-5-3-4-6-13(11)19-15/h3-7,9,12,17H,2,8H2,1H3.
What are the key properties of 2-(1,3-benzoxazol-2-yl)-1-(5-bromothiophen-3-yl)-N-ethylethanamine?
2-(1,3-benzoxazol-2-yl)-1-(5-bromothiophen-3-yl)-N-ethylethanamine has a molecular weight of 351.27 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-yl)-1-(5-bromothiophen-3-yl)-N-ethylethanamine is sourced from PubChem (CID 107963012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).