3-bromo-2-fluoro-6-methyl-N-[4-methyl-3-(1,3-oxazole-5-carboximidoyl)phenyl]benzamide

C19H15BrFN3O2 — CID 167629769

IUPAC3-bromo-2-fluoro-6-methyl-N-[4-methyl-3-(1,3-oxazole-5-carboximidoyl)phenyl]benzamide
SMILES[H]/N=C(\c1cnco1)c1cc(NC(=O)c2c(C)ccc(Br)c2F)ccc1C
InChIInChI=1S/C19H15BrFN3O2/c1-10-3-5-12(7-13(10)18(22)15-8-23-9-26-15)24-19(25)16-11(2)4-6-14(20)17(16)21/h3-9,22H,1-2H3,(H,24,25)/b22-18-
InChIKeyNPVLDSRIOKEAFL-PYCFMQQDSA-N
MW416.25 g/mol
LogP4.86
Rot. Bonds4

About 3-bromo-2-fluoro-6-methyl-N-[4-methyl-3-(1,3-oxazole-5-carboximidoyl)phenyl]benzamide

3-bromo-2-fluoro-6-methyl-N-[4-methyl-3-(1,3-oxazole-5-carboximidoyl)phenyl]benzamide (PubChem CID 167629769) has the molecular formula C19H15BrFN3O2 and a molecular weight of 416.25 g/mol. Its IUPAC name is 3-bromo-2-fluoro-6-methyl-N-[4-methyl-3-(1,3-oxazole-5-carboximidoyl)phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-2-fluoro-6-methyl-N-[4-methyl-3-(1,3-oxazole-5-carboximidoyl)phenyl]benzamide
PubChem CID167629769
Molecular FormulaC19H15BrFN3O2
Molecular Weight416.25 g/mol
Exact Mass415.03
IUPAC Name3-bromo-2-fluoro-6-methyl-N-[4-methyl-3-(1,3-oxazole-5-carboximidoyl)phenyl]benzamide
SMILES[H]/N=C(\c1cnco1)c1cc(NC(=O)c2c(C)ccc(Br)c2F)ccc1C
InChIInChI=1S/C19H15BrFN3O2/c1-10-3-5-12(7-13(10)18(22)15-8-23-9-26-15)24-19(25)16-11(2)4-6-14(20)17(16)21/h3-9,22H,1-2H3,(H,24,25)/b22-18-
InChIKeyNPVLDSRIOKEAFL-PYCFMQQDSA-N
XLogP4.86
TPSA78.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.25
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenyl]-3-bromo-2-methoxy-6-methylbenzamide
CID 155482075
N-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenyl]-5-cyano-3-methyl-4-(trifluoromethyl)pyridine-2-carboxamide;molecular hydrogen
CID 155574812
N-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenyl]-2-cyano-3-ethylpyridine-4-carboxamide
CID 155481751
N-(3-fluorophenyl)-1,3-oxazole-5-carboxamide
CID 96596303
N-(1,3-benzodioxol-5-yl)-1,3-oxazole-5-carboxamide
CID 96596349
N-(4-bromo-3-methylphenyl)-2,6-difluorobenzamide
CID 2526988
N-[4-amino-3-(2-methylbenzenecarboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide
CID 155134168
N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,3-oxazole-5-carboxamide
CID 122482945
2,5-dibromo-N-(3-fluoro-4-methylphenyl)benzamide
CID 114369991
5-[(2-bromofuran-3-carbonyl)amino]-2-methylbenzoic acid
CID 106851029
N-[4-amino-3-(pyrimidine-4-carboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide
CID 155698783
2-bromo-5-[(4-methyl-1,3-oxazole-5-carbonyl)amino]benzoic acid
CID 113281025

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-fluoro-6-methyl-N-[4-methyl-3-(1,3-oxazole-5-carboximidoyl)phenyl]benzamide?
The IUPAC name of 3-bromo-2-fluoro-6-methyl-N-[4-methyl-3-(1,3-oxazole-5-carboximidoyl)phenyl]benzamide (CID 167629769) is 3-bromo-2-fluoro-6-methyl-N-[4-methyl-3-(1,3-oxazole-5-carboximidoyl)phenyl]benzamide.
What is the SMILES notation for 3-bromo-2-fluoro-6-methyl-N-[4-methyl-3-(1,3-oxazole-5-carboximidoyl)phenyl]benzamide?
The canonical SMILES for 3-bromo-2-fluoro-6-methyl-N-[4-methyl-3-(1,3-oxazole-5-carboximidoyl)phenyl]benzamide is [H]/N=C(\c1cnco1)c1cc(NC(=O)c2c(C)ccc(Br)c2F)ccc1C.
What is the InChIKey of 3-bromo-2-fluoro-6-methyl-N-[4-methyl-3-(1,3-oxazole-5-carboximidoyl)phenyl]benzamide?
The InChIKey is NPVLDSRIOKEAFL-PYCFMQQDSA-N. The full InChI is InChI=1S/C19H15BrFN3O2/c1-10-3-5-12(7-13(10)18(22)15-8-23-9-26-15)24-19(25)16-11(2)4-6-14(20)17(16)21/h3-9,22H,1-2H3,(H,24,25)/b22-18-.
What are the key properties of 3-bromo-2-fluoro-6-methyl-N-[4-methyl-3-(1,3-oxazole-5-carboximidoyl)phenyl]benzamide?
3-bromo-2-fluoro-6-methyl-N-[4-methyl-3-(1,3-oxazole-5-carboximidoyl)phenyl]benzamide has a molecular weight of 416.25 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-fluoro-6-methyl-N-[4-methyl-3-(1,3-oxazole-5-carboximidoyl)phenyl]benzamide is sourced from PubChem (CID 167629769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).