4-(3-bromo-4-fluorophenyl)-3-[4-[2-[diamino(methyl)-λ4-sulfanyl]ethylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one

C13H15BrFN7O3S — CID 142330567

IUPAC4-(3-bromo-4-fluorophenyl)-3-[4-[2-[diamino(methyl)-λ4-sulfanyl]ethylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
SMILESCS(N)(N)CCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C13H15BrFN7O3S/c1-26(16,17)5-4-18-11-10(19-25-20-11)12-21-24-13(23)22(12)7-2-3-9(15)8(14)6-7/h2-3,6H,4-5,16-17H2,1H3,(H,18,20)
InChIKeyUZEJFGHCXCPYTH-UHFFFAOYSA-N
MW448.28 g/mol
LogP1.37
Rot. Bonds6

About 4-(3-bromo-4-fluorophenyl)-3-[4-[2-[diamino(methyl)-λ4-sulfanyl]ethylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one

4-(3-bromo-4-fluorophenyl)-3-[4-[2-[diamino(methyl)-λ4-sulfanyl]ethylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one (PubChem CID 142330567) has the molecular formula C13H15BrFN7O3S and a molecular weight of 448.28 g/mol. Its IUPAC name is 4-(3-bromo-4-fluorophenyl)-3-[4-[2-[diamino(methyl)-λ4-sulfanyl]ethylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-(3-bromo-4-fluorophenyl)-3-[4-[2-[diamino(methyl)-λ4-sulfanyl]ethylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
PubChem CID142330567
Molecular FormulaC13H15BrFN7O3S
Molecular Weight448.28 g/mol
Exact Mass447.01
IUPAC Name4-(3-bromo-4-fluorophenyl)-3-[4-[2-[diamino(methyl)-λ4-sulfanyl]ethylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
SMILESCS(N)(N)CCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C13H15BrFN7O3S/c1-26(16,17)5-4-18-11-10(19-25-20-11)12-21-24-13(23)22(12)7-2-3-9(15)8(14)6-7/h2-3,6H,4-5,16-17H2,1H3,(H,18,20)
InChIKeyUZEJFGHCXCPYTH-UHFFFAOYSA-N
XLogP1.37
TPSA151.02 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.28
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-(3-bromo-4-fluorophenyl)-3-[4-[2-[diamino(methyl)-λ4-sulfanyl]ethylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;ethane
CID 145385747
3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-N-ethylpropane-1-sulfonamide
CID 139381464
N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethoxy]-N-methylsulfonylmethanesulfonamide
CID 175835295
3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-N-[dimethyl(oxo)-λ6-sulfanylidene]propanamide
CID 134454281
N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide
CID 130254783
2-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]guanidine
CID 146427741
4-(3-bromo-4-fluorophenyl)-3-[4-(2-thiomorpholin-4-ylethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
CID 134454265
ethyl N-[N'-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]carbamate
CID 146427671
butyl N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethylsulfamoyl]carbamate
CID 131744752
2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl N,N-dimethylcarbamodithioate
CID 134454450
2-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]-1-pentylguanidine
CID 146427714
pentyl N-[N'-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]carbamate
CID 146427678

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-fluorophenyl)-3-[4-[2-[diamino(methyl)-λ4-sulfanyl]ethylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-(3-bromo-4-fluorophenyl)-3-[4-[2-[diamino(methyl)-λ4-sulfanyl]ethylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one (CID 142330567) is 4-(3-bromo-4-fluorophenyl)-3-[4-[2-[diamino(methyl)-λ4-sulfanyl]ethylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-(3-bromo-4-fluorophenyl)-3-[4-[2-[diamino(methyl)-λ4-sulfanyl]ethylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-(3-bromo-4-fluorophenyl)-3-[4-[2-[diamino(methyl)-λ4-sulfanyl]ethylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one is CS(N)(N)CCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1.
What is the InChIKey of 4-(3-bromo-4-fluorophenyl)-3-[4-[2-[diamino(methyl)-λ4-sulfanyl]ethylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The InChIKey is UZEJFGHCXCPYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN7O3S/c1-26(16,17)5-4-18-11-10(19-25-20-11)12-21-24-13(23)22(12)7-2-3-9(15)8(14)6-7/h2-3,6H,4-5,16-17H2,1H3,(H,18,20).
What are the key properties of 4-(3-bromo-4-fluorophenyl)-3-[4-[2-[diamino(methyl)-λ4-sulfanyl]ethylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
4-(3-bromo-4-fluorophenyl)-3-[4-[2-[diamino(methyl)-λ4-sulfanyl]ethylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one has a molecular weight of 448.28 g/mol, XLogP of 1.37, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-fluorophenyl)-3-[4-[2-[diamino(methyl)-λ4-sulfanyl]ethylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 142330567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).