N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(5S)-5-hydroxy-2-oxohexyl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide

C15H16BrFN4O4S — CID 157157610

IUPACN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(5S)-5-hydroxy-2-oxohexyl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide
SMILESC[C@H](O)CCC(=O)CSc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C15H16BrFN4O4S/c1-8(22)2-4-10(23)7-26-15-13(20-25-21-15)14(19-24)18-9-3-5-12(17)11(16)6-9/h3,5-6,8,22,24H,2,4,7H2,1H3,(H,18,19)/t8-/m0/s1
InChIKeyALZPRBBYGWNXRR-QMMMGPOBSA-N
MW447.29 g/mol
LogP2.85
Rot. Bonds8

About N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(5S)-5-hydroxy-2-oxohexyl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(5S)-5-hydroxy-2-oxohexyl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 157157610) has the molecular formula C15H16BrFN4O4S and a molecular weight of 447.29 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(5S)-5-hydroxy-2-oxohexyl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(5S)-5-hydroxy-2-oxohexyl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide
PubChem CID157157610
Molecular FormulaC15H16BrFN4O4S
Molecular Weight447.29 g/mol
Exact Mass446.01
IUPAC NameN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(5S)-5-hydroxy-2-oxohexyl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide
SMILESC[C@H](O)CCC(=O)CSc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C15H16BrFN4O4S/c1-8(22)2-4-10(23)7-26-15-13(20-25-21-15)14(19-24)18-9-3-5-12(17)11(16)6-9/h3,5-6,8,22,24H,2,4,7H2,1H3,(H,18,19)/t8-/m0/s1
InChIKeyALZPRBBYGWNXRR-QMMMGPOBSA-N
XLogP2.85
TPSA120.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.29
LogP ≤ 52.85
H-Bond Donors ≤ 53
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

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-(2-oxopropylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide
CID 137223064
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(5-hydroxy-5-methyl-2-oxohexyl)sulfanyl-1,2,5-oxadiazole-3-carboximidamide
CID 159094128
2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylacetamide
CID 137223177
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-(2,3-dihydroxypropyl)acetamide
CID 137359784
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-[(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
2-[[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2-hydroxypropyl)acetamide
CID 129260852
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

Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(5S)-5-hydroxy-2-oxohexyl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(5S)-5-hydroxy-2-oxohexyl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide (CID 157157610) is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(5S)-5-hydroxy-2-oxohexyl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(5S)-5-hydroxy-2-oxohexyl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(5S)-5-hydroxy-2-oxohexyl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide is C[C@H](O)CCC(=O)CSc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.
What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(5S)-5-hydroxy-2-oxohexyl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is ALZPRBBYGWNXRR-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H16BrFN4O4S/c1-8(22)2-4-10(23)7-26-15-13(20-25-21-15)14(19-24)18-9-3-5-12(17)11(16)6-9/h3,5-6,8,22,24H,2,4,7H2,1H3,(H,18,19)/t8-/m0/s1.
What are the key properties of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(5S)-5-hydroxy-2-oxohexyl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(5S)-5-hydroxy-2-oxohexyl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 447.29 g/mol, XLogP of 2.85, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(5S)-5-hydroxy-2-oxohexyl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 157157610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).