N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(6-oxopiperidin-2-yl)methylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide

C15H15BrFN5O3S — CID 166596533

IUPACN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(6-oxopiperidin-2-yl)methylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide
SMILESO=C1CCCC(CSc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)N1
InChIInChI=1S/C15H15BrFN5O3S/c16-10-6-8(4-5-11(10)17)19-14(20-24)13-15(22-25-21-13)26-7-9-2-1-3-12(23)18-9/h4-6,9,24H,1-3,7H2,(H,18,23)(H,19,20)
InChIKeySYYUNTCEUUMXOC-UHFFFAOYSA-N
MW444.29 g/mol
LogP2.79
Rot. Bonds5

About N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(6-oxopiperidin-2-yl)methylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(6-oxopiperidin-2-yl)methylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 166596533) has the molecular formula C15H15BrFN5O3S and a molecular weight of 444.29 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(6-oxopiperidin-2-yl)methylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(6-oxopiperidin-2-yl)methylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID166596533
Molecular FormulaC15H15BrFN5O3S
Molecular Weight444.29 g/mol
Exact Mass443.01
IUPAC NameN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(6-oxopiperidin-2-yl)methylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide
SMILESO=C1CCCC(CSc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)N1
InChIInChI=1S/C15H15BrFN5O3S/c16-10-6-8(4-5-11(10)17)19-14(20-24)13-15(22-25-21-13)26-7-9-2-1-3-12(23)18-9/h4-6,9,24H,1-3,7H2,(H,18,23)(H,19,20)
InChIKeySYYUNTCEUUMXOC-UHFFFAOYSA-N
XLogP2.79
TPSA112.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.29
LogP ≤ 52.79
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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Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(6-oxopiperidin-2-yl)methylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(6-oxopiperidin-2-yl)methylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide (CID 166596533) is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(6-oxopiperidin-2-yl)methylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(6-oxopiperidin-2-yl)methylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(6-oxopiperidin-2-yl)methylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide is O=C1CCCC(CSc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)N1.
What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(6-oxopiperidin-2-yl)methylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is SYYUNTCEUUMXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFN5O3S/c16-10-6-8(4-5-11(10)17)19-14(20-24)13-15(22-25-21-13)26-7-9-2-1-3-12(23)18-9/h4-6,9,24H,1-3,7H2,(H,18,23)(H,19,20).
What are the key properties of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(6-oxopiperidin-2-yl)methylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(6-oxopiperidin-2-yl)methylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 444.29 g/mol, XLogP of 2.79, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(6-oxopiperidin-2-yl)methylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 166596533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).