methyl N-[1-amino-6-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]hexylidene]carbamate

C18H21BrFN5O4 — CID 172975587

IUPACmethyl N-[1-amino-6-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]hexylidene]carbamate
SMILESCOC(=O)N=C(N)CCCCCc1nonc1/C(Cc1ccc(F)c(Br)c1)=N/O
InChIInChI=1S/C18H21BrFN5O4/c1-28-18(26)22-16(21)6-4-2-3-5-14-17(25-29-24-14)15(23-27)10-11-7-8-13(20)12(19)9-11/h7-9,27H,2-6,10H2,1H3,(H2,21,22,26)/b23-15+
InChIKeyWNENNVXXFKSSGJ-HZHRSRAPSA-N
MW470.30 g/mol
LogP3.62
Rot. Bonds9

About methyl N-[1-amino-6-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]hexylidene]carbamate

methyl N-[1-amino-6-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]hexylidene]carbamate (PubChem CID 172975587) has the molecular formula C18H21BrFN5O4 and a molecular weight of 470.30 g/mol. Its IUPAC name is methyl N-[1-amino-6-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]hexylidene]carbamate.

Molecular Properties

Compound Namemethyl N-[1-amino-6-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]hexylidene]carbamate
PubChem CID172975587
Molecular FormulaC18H21BrFN5O4
Molecular Weight470.30 g/mol
Exact Mass469.08
IUPAC Namemethyl N-[1-amino-6-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]hexylidene]carbamate
SMILESCOC(=O)N=C(N)CCCCCc1nonc1/C(Cc1ccc(F)c(Br)c1)=N/O
InChIInChI=1S/C18H21BrFN5O4/c1-28-18(26)22-16(21)6-4-2-3-5-14-17(25-29-24-14)15(23-27)10-11-7-8-13(20)12(19)9-11/h7-9,27H,2-6,10H2,1H3,(H2,21,22,26)/b23-15+
InChIKeyWNENNVXXFKSSGJ-HZHRSRAPSA-N
XLogP3.62
TPSA136.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.30
LogP ≤ 53.62
H-Bond Donors ≤ 52
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-N-methylhexane-1-sulfonamide
CID 172934912
5-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-N-(trideuteriomethyl)pentane-1-sulfonamide
CID 172923354
5-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-N-methyl-N-(trideuteriomethyl)pentane-1-sulfonamide
CID 172923355
(NE)-N-[2-(3-bromo-4-fluorophenyl)-1-[4-[3-[(dimethylamino)methylsulfonyl]propyl]-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine
CID 172938933
2-[3-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]propylsulfonyl]-N,N-dimethylethanesulfonamide
CID 172918165
2-[2-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]ethyl]-N,N-dimethylcyclopropane-1-sulfonamide
CID 172958716
3-[3-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]propyl]azetidine-1-sulfonamide
CID 172950668
(NE)-N-[2-(3-bromo-4-fluorophenyl)-1-[4-[4-(3,3-difluoroazetidin-1-yl)sulfonylbutyl]-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine
CID 172922664
(NE)-N-[1-[4-[3-(azetidin-1-ylsulfonylmethoxy)propyl]-1,2,5-oxadiazol-3-yl]-2-(3-bromo-4-fluorophenyl)ethylidene]hydroxylamine
CID 172948192
1-[3-[4-[(E)-C-[(3-bromo-4-methylphenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]propyl]-2-methylguanidine
CID 172919171
N-[2-(3-bromo-4-fluorophenyl)-1-(4-nitro-1,2,5-oxadiazol-3-yl)ethylidene]hydroxylamine
CID 157119295
1-(azetidin-1-ylsulfonyl)-4-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]butan-2-ol
CID 172959755

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-amino-6-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]hexylidene]carbamate?
The IUPAC name of methyl N-[1-amino-6-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]hexylidene]carbamate (CID 172975587) is methyl N-[1-amino-6-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]hexylidene]carbamate.
What is the SMILES notation for methyl N-[1-amino-6-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]hexylidene]carbamate?
The canonical SMILES for methyl N-[1-amino-6-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]hexylidene]carbamate is COC(=O)N=C(N)CCCCCc1nonc1/C(Cc1ccc(F)c(Br)c1)=N/O.
What is the InChIKey of methyl N-[1-amino-6-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]hexylidene]carbamate?
The InChIKey is WNENNVXXFKSSGJ-HZHRSRAPSA-N. The full InChI is InChI=1S/C18H21BrFN5O4/c1-28-18(26)22-16(21)6-4-2-3-5-14-17(25-29-24-14)15(23-27)10-11-7-8-13(20)12(19)9-11/h7-9,27H,2-6,10H2,1H3,(H2,21,22,26)/b23-15+.
What are the key properties of methyl N-[1-amino-6-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]hexylidene]carbamate?
methyl N-[1-amino-6-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]hexylidene]carbamate has a molecular weight of 470.30 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-amino-6-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]hexylidene]carbamate is sourced from PubChem (CID 172975587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).