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

C20H19BrFN5O4 — CID 136602657

IUPACN-[4-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]butyl]-2-hydroxybenzamide
SMILESO=C(NCCCCc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO)c1ccccc1O
InChIInChI=1S/C20H19BrFN5O4/c21-14-11-12(8-9-15(14)22)24-19(25-30)18-16(26-31-27-18)6-3-4-10-23-20(29)13-5-1-2-7-17(13)28/h1-2,5,7-9,11,28,30H,3-4,6,10H2,(H,23,29)(H,24,25)
InChIKeyPPSCDYIZEOQVGQ-UHFFFAOYSA-N
MW492.31 g/mol
LogP3.49
Rot. Bonds8

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

N-[4-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]butyl]-2-hydroxybenzamide (PubChem CID 136602657) has the molecular formula C20H19BrFN5O4 and a molecular weight of 492.31 g/mol. Its IUPAC name is N-[4-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]butyl]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[4-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]butyl]-2-hydroxybenzamide
PubChem CID136602657
Molecular FormulaC20H19BrFN5O4
Molecular Weight492.31 g/mol
Exact Mass491.06
IUPAC NameN-[4-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]butyl]-2-hydroxybenzamide
SMILESO=C(NCCCCc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO)c1ccccc1O
InChIInChI=1S/C20H19BrFN5O4/c21-14-11-12(8-9-15(14)22)24-19(25-30)18-16(26-31-27-18)6-3-4-10-23-20(29)13-5-1-2-7-17(13)28/h1-2,5,7-9,11,28,30H,3-4,6,10H2,(H,23,29)(H,24,25)
InChIKeyPPSCDYIZEOQVGQ-UHFFFAOYSA-N
XLogP3.49
TPSA132.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.31
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(3-methylphenyl)propyl]-2-hydroxybenzamide
CID 136602664
N-[3-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(3-methoxyphenyl)propyl]-2-hydroxybenzamide
CID 136602636
N'-(3-bromo-4-fluorophenyl)-4-[3-[(ethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 159803032
N'-(3-bromo-4-fluorophenyl)-4-[3-[(fluoromethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 157175507
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(4-oxopentoxy)-1,2,5-oxadiazole-3-carboximidamide
CID 158061534
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(3-hydroxy-1-sulfamoylazetidin-3-yl)ethyl]-1,2,5-oxadiazole-3-carboximidamide
CID 157180310
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[3-[hydroxy(dimethyl)silyl]propylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 142330513
1-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethyl]-3-prop-2-enylurea
CID 138737878
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]amino]ethyl-methylphosphinic acid
CID 137298183
4-aminooxy-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 138737795
N'-(3-bromo-4-fluorophenyl)-4-[3-[2-[[N-cyclopropylsulfonyl-N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]amino]ethylamino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 142514598

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]butyl]-2-hydroxybenzamide?
The IUPAC name of N-[4-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]butyl]-2-hydroxybenzamide (CID 136602657) is N-[4-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]butyl]-2-hydroxybenzamide.
What is the SMILES notation for N-[4-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]butyl]-2-hydroxybenzamide?
The canonical SMILES for N-[4-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]butyl]-2-hydroxybenzamide is O=C(NCCCCc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO)c1ccccc1O.
What is the InChIKey of N-[4-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]butyl]-2-hydroxybenzamide?
The InChIKey is PPSCDYIZEOQVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrFN5O4/c21-14-11-12(8-9-15(14)22)24-19(25-30)18-16(26-31-27-18)6-3-4-10-23-20(29)13-5-1-2-7-17(13)28/h1-2,5,7-9,11,28,30H,3-4,6,10H2,(H,23,29)(H,24,25).
What are the key properties of N-[4-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]butyl]-2-hydroxybenzamide?
N-[4-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]butyl]-2-hydroxybenzamide has a molecular weight of 492.31 g/mol, XLogP of 3.49, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]butyl]-2-hydroxybenzamide is sourced from PubChem (CID 136602657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).