2-[(5-bromo-2-fluorophenyl)methyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethanol

C16H15BrFN3O2S — CID 86970253

IUPAC2-[(5-bromo-2-fluorophenyl)methyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethanol
SMILESOCCN(Cc1nnc(-c2cccs2)o1)Cc1cc(Br)ccc1F
InChIInChI=1S/C16H15BrFN3O2S/c17-12-3-4-13(18)11(8-12)9-21(5-6-22)10-15-19-20-16(23-15)14-2-1-7-24-14/h1-4,7-8,22H,5-6,9-10H2
InChIKeyMORPJRKEXXCQMY-UHFFFAOYSA-N
MW412.28 g/mol
LogP3.69
Rot. Bonds7

About 2-[(5-bromo-2-fluorophenyl)methyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethanol

2-[(5-bromo-2-fluorophenyl)methyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethanol (PubChem CID 86970253) has the molecular formula C16H15BrFN3O2S and a molecular weight of 412.28 g/mol. Its IUPAC name is 2-[(5-bromo-2-fluorophenyl)methyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethanol.

Molecular Properties

Compound Name2-[(5-bromo-2-fluorophenyl)methyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethanol
PubChem CID86970253
Molecular FormulaC16H15BrFN3O2S
Molecular Weight412.28 g/mol
Exact Mass411.01
IUPAC Name2-[(5-bromo-2-fluorophenyl)methyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethanol
SMILESOCCN(Cc1nnc(-c2cccs2)o1)Cc1cc(Br)ccc1F
InChIInChI=1S/C16H15BrFN3O2S/c17-12-3-4-13(18)11(8-12)9-21(5-6-22)10-15-19-20-16(23-15)14-2-1-7-24-14/h1-4,7-8,22H,5-6,9-10H2
InChIKeyMORPJRKEXXCQMY-UHFFFAOYSA-N
XLogP3.69
TPSA62.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-fluorophenyl)methyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethanol?
The IUPAC name of 2-[(5-bromo-2-fluorophenyl)methyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethanol (CID 86970253) is 2-[(5-bromo-2-fluorophenyl)methyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethanol.
What is the SMILES notation for 2-[(5-bromo-2-fluorophenyl)methyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethanol?
The canonical SMILES for 2-[(5-bromo-2-fluorophenyl)methyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethanol is OCCN(Cc1nnc(-c2cccs2)o1)Cc1cc(Br)ccc1F.
What is the InChIKey of 2-[(5-bromo-2-fluorophenyl)methyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethanol?
The InChIKey is MORPJRKEXXCQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFN3O2S/c17-12-3-4-13(18)11(8-12)9-21(5-6-22)10-15-19-20-16(23-15)14-2-1-7-24-14/h1-4,7-8,22H,5-6,9-10H2.
What are the key properties of 2-[(5-bromo-2-fluorophenyl)methyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethanol?
2-[(5-bromo-2-fluorophenyl)methyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethanol has a molecular weight of 412.28 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-fluorophenyl)methyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethanol is sourced from PubChem (CID 86970253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).