N-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,2-diphenylethanamine

C21H18BrN3O2 — CID 112801587

IUPACN-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,2-diphenylethanamine
SMILESBrc1ccc(-c2nnc(CNC(Cc3ccccc3)c3ccccc3)o2)o1
InChIInChI=1S/C21H18BrN3O2/c22-19-12-11-18(26-19)21-25-24-20(27-21)14-23-17(16-9-5-2-6-10-16)13-15-7-3-1-4-8-15/h1-12,17,23H,13-14H2
InChIKeyOCWTVHPUOZCKLW-UHFFFAOYSA-N
MW424.30 g/mol
LogP5.17
Rot. Bonds7

About N-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,2-diphenylethanamine

N-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,2-diphenylethanamine (PubChem CID 112801587) has the molecular formula C21H18BrN3O2 and a molecular weight of 424.30 g/mol. Its IUPAC name is N-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,2-diphenylethanamine.

Molecular Properties

Compound NameN-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,2-diphenylethanamine
PubChem CID112801587
Molecular FormulaC21H18BrN3O2
Molecular Weight424.30 g/mol
Exact Mass423.06
IUPAC NameN-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,2-diphenylethanamine
SMILESBrc1ccc(-c2nnc(CNC(Cc3ccccc3)c3ccccc3)o2)o1
InChIInChI=1S/C21H18BrN3O2/c22-19-12-11-18(26-19)21-25-24-20(27-21)14-23-17(16-9-5-2-6-10-16)13-15-7-3-1-4-8-15/h1-12,17,23H,13-14H2
InChIKeyOCWTVHPUOZCKLW-UHFFFAOYSA-N
XLogP5.17
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.30
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,2-diphenylethanamine?
The IUPAC name of N-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,2-diphenylethanamine (CID 112801587) is N-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,2-diphenylethanamine.
What is the SMILES notation for N-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,2-diphenylethanamine?
The canonical SMILES for N-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,2-diphenylethanamine is Brc1ccc(-c2nnc(CNC(Cc3ccccc3)c3ccccc3)o2)o1.
What is the InChIKey of N-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,2-diphenylethanamine?
The InChIKey is OCWTVHPUOZCKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O2/c22-19-12-11-18(26-19)21-25-24-20(27-21)14-23-17(16-9-5-2-6-10-16)13-15-7-3-1-4-8-15/h1-12,17,23H,13-14H2.
What are the key properties of N-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,2-diphenylethanamine?
N-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,2-diphenylethanamine has a molecular weight of 424.30 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,2-diphenylethanamine is sourced from PubChem (CID 112801587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).