N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]naphthalene-1-carboxamide

C20H13BrFN5O3 — CID 88547011

IUPACN-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]naphthalene-1-carboxamide
SMILESO=C(Nc1nonc1/C=N/ONc1ccc(F)c(Br)c1)c1cccc2ccccc12
InChIInChI=1S/C20H13BrFN5O3/c21-16-10-13(8-9-17(16)22)25-29-23-11-18-19(27-30-26-18)24-20(28)15-7-3-5-12-4-1-2-6-14(12)15/h1-11,25H,(H,24,27,28)/b23-11+
InChIKeyBPMPMRUZBVXCQJ-FOKLQQMPSA-N
MW470.26 g/mol
LogP4.75
Rot. Bonds6

About N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]naphthalene-1-carboxamide

N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]naphthalene-1-carboxamide (PubChem CID 88547011) has the molecular formula C20H13BrFN5O3 and a molecular weight of 470.26 g/mol. Its IUPAC name is N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]naphthalene-1-carboxamide
PubChem CID88547011
Molecular FormulaC20H13BrFN5O3
Molecular Weight470.26 g/mol
Exact Mass469.02
IUPAC NameN-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]naphthalene-1-carboxamide
SMILESO=C(Nc1nonc1/C=N/ONc1ccc(F)c(Br)c1)c1cccc2ccccc12
InChIInChI=1S/C20H13BrFN5O3/c21-16-10-13(8-9-17(16)22)25-29-23-11-18-19(27-30-26-18)24-20(28)15-7-3-5-12-4-1-2-6-14(12)15/h1-11,25H,(H,24,27,28)/b23-11+
InChIKeyBPMPMRUZBVXCQJ-FOKLQQMPSA-N
XLogP4.75
TPSA101.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.26
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]naphthalene-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-2-methoxyacetamide
CID 88547069
N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-2-(2-chlorophenoxy)acetamide
CID 88547095
N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-3,4-dimethoxybenzamide
CID 88547025
N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-4-cyanobenzamide
CID 88547126
N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-1,5-dimethylpyrazole-3-carboxamide
CID 88547081
N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-2-(1-ethylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
CID 88547040
N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-2-(1-ethylpiperidin-4-yl)-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 88547039
N-[4-[(E)-(3-chloroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 88547057
N-[4-(4-methylphenyl)-1,2,5-oxadiazol-3-yl]naphthalene-1-carboxamide
CID 7708593
N-(3-fluoro-4-hydroxyphenyl)naphthalene-1-carboxamide
CID 64781251
N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2,5-oxadiazol-3-yl]naphthalene-1-carboxamide
CID 19244629
N-[4-(2-phenylethenyl)phenyl]naphthalene-1-carboxamide
CID 23853473

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]naphthalene-1-carboxamide?
The IUPAC name of N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]naphthalene-1-carboxamide (CID 88547011) is N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]naphthalene-1-carboxamide?
The canonical SMILES for N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]naphthalene-1-carboxamide is O=C(Nc1nonc1/C=N/ONc1ccc(F)c(Br)c1)c1cccc2ccccc12.
What is the InChIKey of N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]naphthalene-1-carboxamide?
The InChIKey is BPMPMRUZBVXCQJ-FOKLQQMPSA-N. The full InChI is InChI=1S/C20H13BrFN5O3/c21-16-10-13(8-9-17(16)22)25-29-23-11-18-19(27-30-26-18)24-20(28)15-7-3-5-12-4-1-2-6-14(12)15/h1-11,25H,(H,24,27,28)/b23-11+.
What are the key properties of N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]naphthalene-1-carboxamide?
N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]naphthalene-1-carboxamide has a molecular weight of 470.26 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]naphthalene-1-carboxamide is sourced from PubChem (CID 88547011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).