2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylacetamide

C12H11BrFN5O3S — CID 137223177

IUPAC2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCNC(=O)CSc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C12H11BrFN5O3S/c1-15-9(20)5-23-12-10(18-22-19-12)11(17-21)16-6-2-3-8(14)7(13)4-6/h2-4,21H,5H2,1H3,(H,15,20)(H,16,17)
InChIKeyUNUPRRVXPAJOIR-UHFFFAOYSA-N
MW404.22 g/mol
LogP1.87
Rot. Bonds5

About 2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylacetamide

2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylacetamide (PubChem CID 137223177) has the molecular formula C12H11BrFN5O3S and a molecular weight of 404.22 g/mol. Its IUPAC name is 2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylacetamide
PubChem CID137223177
Molecular FormulaC12H11BrFN5O3S
Molecular Weight404.22 g/mol
Exact Mass402.98
IUPAC Name2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCNC(=O)CSc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C12H11BrFN5O3S/c1-15-9(20)5-23-12-10(18-22-19-12)11(17-21)16-6-2-3-8(14)7(13)4-6/h2-4,21H,5H2,1H3,(H,15,20)(H,16,17)
InChIKeyUNUPRRVXPAJOIR-UHFFFAOYSA-N
XLogP1.87
TPSA112.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.22
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-oxopropylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide
CID 137223064
2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-ethylacetamide
CID 137223131
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-oxobutylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide
CID 159553360
2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
CID 137223231
2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2,3-dihydroxypropyl)acetamide
CID 137359784
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(5-hydroxy-5-methyl-2-oxohexyl)sulfanyl-1,2,5-oxadiazole-3-carboximidamide
CID 159094128
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(5S)-5-hydroxy-2-oxohexyl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide
CID 157157610
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(2R)-3-hydroxy-2-(methylamino)propyl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide
CID 145335290
4-(2-amino-3-hydroxypropyl)sulfanyl-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137360063
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[3-hydroxy-2-(methanesulfonamido)propyl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide
CID 137360268
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide
CID 137223165
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[3-hydroxy-2-(sulfamoylamino)propyl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide
CID 137360232

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylacetamide?
The IUPAC name of 2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylacetamide (CID 137223177) is 2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylacetamide.
What is the SMILES notation for 2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylacetamide?
The canonical SMILES for 2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylacetamide is CNC(=O)CSc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.
What is the InChIKey of 2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylacetamide?
The InChIKey is UNUPRRVXPAJOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN5O3S/c1-15-9(20)5-23-12-10(18-22-19-12)11(17-21)16-6-2-3-8(14)7(13)4-6/h2-4,21H,5H2,1H3,(H,15,20)(H,16,17).
What are the key properties of 2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylacetamide?
2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylacetamide has a molecular weight of 404.22 g/mol, XLogP of 1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 137223177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).