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

C15H17BrFN5O4S — CID 137223231

IUPAC2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
SMILESCC(C)(CO)NC(=O)CSc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C15H17BrFN5O4S/c1-15(2,7-23)19-11(24)6-27-14-12(21-26-22-14)13(20-25)18-8-3-4-10(17)9(16)5-8/h3-5,23,25H,6-7H2,1-2H3,(H,18,20)(H,19,24)
InChIKeyTXAHYTZSRTVCDA-UHFFFAOYSA-N
MW462.30 g/mol
LogP2.01
Rot. Bonds7

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

2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide (PubChem CID 137223231) has the molecular formula C15H17BrFN5O4S and a molecular weight of 462.30 g/mol. Its IUPAC name is 2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide.

Molecular Properties

Compound Name2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
PubChem CID137223231
Molecular FormulaC15H17BrFN5O4S
Molecular Weight462.30 g/mol
Exact Mass461.02
IUPAC Name2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
SMILESCC(C)(CO)NC(=O)CSc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C15H17BrFN5O4S/c1-15(2,7-23)19-11(24)6-27-14-12(21-26-22-14)13(20-25)18-8-3-4-10(17)9(16)5-8/h3-5,23,25H,6-7H2,1-2H3,(H,18,20)(H,19,24)
InChIKeyTXAHYTZSRTVCDA-UHFFFAOYSA-N
XLogP2.01
TPSA132.87 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.30
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylacetamide
CID 137223177
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-(5-hydroxy-5-methyl-2-oxohexyl)sulfanyl-1,2,5-oxadiazole-3-carboximidamide
CID 159094128
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-(2,3-dihydroxypropyl)acetamide
CID 137359784
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-[2-[[methanesulfonamido-(trifluoromethylamino)methylidene]amino]ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide
CID 137419563
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-(1-hydroxy-2-methylpropan-2-yl)acetamide?
The IUPAC name of 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) is 2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide.
What is the SMILES notation for 2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide?
The canonical SMILES for 2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide is CC(C)(CO)NC(=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-(1-hydroxy-2-methylpropan-2-yl)acetamide?
The InChIKey is TXAHYTZSRTVCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFN5O4S/c1-15(2,7-23)19-11(24)6-27-14-12(21-26-22-14)13(20-25)18-8-3-4-10(17)9(16)5-8/h3-5,23,25H,6-7H2,1-2H3,(H,18,20)(H,19,24).
What are the key properties of 2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide?
2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide has a molecular weight of 462.30 g/mol, XLogP of 2.01, 7 rotatable bonds, 4 hydrogen bond donors, and 8 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-(1-hydroxy-2-methylpropan-2-yl)acetamide is sourced from PubChem (CID 137223231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).