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

C14H15BrFN5O5S — CID 137359784

IUPAC2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2,3-dihydroxypropyl)acetamide
SMILESO=C(CSc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO)NCC(O)CO
InChIInChI=1S/C14H15BrFN5O5S/c15-9-3-7(1-2-10(9)16)18-13(19-25)12-14(21-26-20-12)27-6-11(24)17-4-8(23)5-22/h1-3,8,22-23,25H,4-6H2,(H,17,24)(H,18,19)
InChIKeyDPAXUPOMQJRORK-UHFFFAOYSA-N
MW464.27 g/mol
LogP0.59
Rot. Bonds8

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

2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2,3-dihydroxypropyl)acetamide (PubChem CID 137359784) has the molecular formula C14H15BrFN5O5S and a molecular weight of 464.27 g/mol. Its IUPAC name is 2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2,3-dihydroxypropyl)acetamide.

Molecular Properties

Compound Name2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2,3-dihydroxypropyl)acetamide
PubChem CID137359784
Molecular FormulaC14H15BrFN5O5S
Molecular Weight464.27 g/mol
Exact Mass463.00
IUPAC Name2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2,3-dihydroxypropyl)acetamide
SMILESO=C(CSc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO)NCC(O)CO
InChIInChI=1S/C14H15BrFN5O5S/c15-9-3-7(1-2-10(9)16)18-13(19-25)12-14(21-26-20-12)27-6-11(24)17-4-8(23)5-22/h1-3,8,22-23,25H,4-6H2,(H,17,24)(H,18,19)
InChIKeyDPAXUPOMQJRORK-UHFFFAOYSA-N
XLogP0.59
TPSA153.10 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.27
LogP ≤ 50.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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-ethylacetamide
CID 137223131
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-(1-hydroxy-2-methylpropan-2-yl)acetamide
CID 137223231
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-oxobutylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide
CID 159553360
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(5S)-5-hydroxy-2-oxohexyl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide
CID 157157610
2-[[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2-hydroxypropyl)acetamide
CID 129260852
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-[(2R)-3-hydroxy-2-(methylamino)propyl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide
CID 145335290
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-[3-hydroxy-2-(methanesulfonamido)propyl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide
CID 137360268
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-(2,3-dihydroxypropyl)acetamide?
The IUPAC name of 2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2,3-dihydroxypropyl)acetamide (CID 137359784) is 2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2,3-dihydroxypropyl)acetamide.
What is the SMILES notation for 2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2,3-dihydroxypropyl)acetamide?
The canonical SMILES for 2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2,3-dihydroxypropyl)acetamide is O=C(CSc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO)NCC(O)CO.
What is the InChIKey of 2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2,3-dihydroxypropyl)acetamide?
The InChIKey is DPAXUPOMQJRORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFN5O5S/c15-9-3-7(1-2-10(9)16)18-13(19-25)12-14(21-26-20-12)27-6-11(24)17-4-8(23)5-22/h1-3,8,22-23,25H,4-6H2,(H,17,24)(H,18,19).
What are the key properties of 2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2,3-dihydroxypropyl)acetamide?
2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2,3-dihydroxypropyl)acetamide has a molecular weight of 464.27 g/mol, XLogP of 0.59, 8 rotatable bonds, 5 hydrogen bond donors, and 9 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-(2,3-dihydroxypropyl)acetamide is sourced from PubChem (CID 137359784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).