3-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]-4-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one

C13H12BrFN6O3 — CID 155354109

IUPAC3-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]-4-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one
SMILESNCCNc1nonc1-c1noc(=O)n1Cc1ccc(F)c(Br)c1
InChIInChI=1S/C13H12BrFN6O3/c14-8-5-7(1-2-9(8)15)6-21-12(20-23-13(21)22)10-11(17-4-3-16)19-24-18-10/h1-2,5H,3-4,6,16H2,(H,17,19)
InChIKeyHGAWOKWYABTGTO-UHFFFAOYSA-N
MW399.18 g/mol
LogP1.21
Rot. Bonds6

About 3-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]-4-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one

3-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]-4-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one (PubChem CID 155354109) has the molecular formula C13H12BrFN6O3 and a molecular weight of 399.18 g/mol. Its IUPAC name is 3-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]-4-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]-4-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one
PubChem CID155354109
Molecular FormulaC13H12BrFN6O3
Molecular Weight399.18 g/mol
Exact Mass398.01
IUPAC Name3-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]-4-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one
SMILESNCCNc1nonc1-c1noc(=O)n1Cc1ccc(F)c(Br)c1
InChIInChI=1S/C13H12BrFN6O3/c14-8-5-7(1-2-9(8)15)6-21-12(20-23-13(21)22)10-11(17-4-3-16)19-24-18-10/h1-2,5H,3-4,6,16H2,(H,17,19)
InChIKeyHGAWOKWYABTGTO-UHFFFAOYSA-N
XLogP1.21
TPSA125.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.18
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]-4-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]-4-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one (CID 155354109) is 3-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]-4-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]-4-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]-4-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one is NCCNc1nonc1-c1noc(=O)n1Cc1ccc(F)c(Br)c1.
What is the InChIKey of 3-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]-4-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one?
The InChIKey is HGAWOKWYABTGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN6O3/c14-8-5-7(1-2-9(8)15)6-21-12(20-23-13(21)22)10-11(17-4-3-16)19-24-18-10/h1-2,5H,3-4,6,16H2,(H,17,19).
What are the key properties of 3-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]-4-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one?
3-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]-4-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one has a molecular weight of 399.18 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]-4-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 155354109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).