N-[4-amino-3-(1,2-oxazole-4-carboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide

C19H16F2N6O2 — CID 155134902

IUPACN-[4-amino-3-(1,2-oxazole-4-carboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide
SMILES[H]/N=C(\c1cnoc1)c1cc(NC(=O)c2c(F)cc(NC)c(/C=N/[H])c2F)ccc1N
InChIInChI=1S/C19H16F2N6O2/c1-25-15-5-13(20)16(17(21)12(15)6-22)19(28)27-10-2-3-14(23)11(4-10)18(24)9-7-26-29-8-9/h2-8,22,24-25H,23H2,1H3,(H,27,28)/b22-6+,24-18+
InChIKeyOKKCUVBJLJAFDK-GAFHEPESSA-N
MW398.37 g/mol
LogP3.24
Rot. Bonds6

About N-[4-amino-3-(1,2-oxazole-4-carboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide

N-[4-amino-3-(1,2-oxazole-4-carboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide (PubChem CID 155134902) has the molecular formula C19H16F2N6O2 and a molecular weight of 398.37 g/mol. Its IUPAC name is N-[4-amino-3-(1,2-oxazole-4-carboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide.

Molecular Properties

Compound NameN-[4-amino-3-(1,2-oxazole-4-carboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide
PubChem CID155134902
Molecular FormulaC19H16F2N6O2
Molecular Weight398.37 g/mol
Exact Mass398.13
IUPAC NameN-[4-amino-3-(1,2-oxazole-4-carboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide
SMILES[H]/N=C(\c1cnoc1)c1cc(NC(=O)c2c(F)cc(NC)c(/C=N/[H])c2F)ccc1N
InChIInChI=1S/C19H16F2N6O2/c1-25-15-5-13(20)16(17(21)12(15)6-22)19(28)27-10-2-3-14(23)11(4-10)18(24)9-7-26-29-8-9/h2-8,22,24-25H,23H2,1H3,(H,27,28)/b22-6+,24-18+
InChIKeyOKKCUVBJLJAFDK-GAFHEPESSA-N
XLogP3.24
TPSA140.88 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 53.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-3-(1,2-oxazole-4-carboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide?
The IUPAC name of N-[4-amino-3-(1,2-oxazole-4-carboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide (CID 155134902) is N-[4-amino-3-(1,2-oxazole-4-carboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide.
What is the SMILES notation for N-[4-amino-3-(1,2-oxazole-4-carboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide?
The canonical SMILES for N-[4-amino-3-(1,2-oxazole-4-carboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide is [H]/N=C(\c1cnoc1)c1cc(NC(=O)c2c(F)cc(NC)c(/C=N/[H])c2F)ccc1N.
What is the InChIKey of N-[4-amino-3-(1,2-oxazole-4-carboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide?
The InChIKey is OKKCUVBJLJAFDK-GAFHEPESSA-N. The full InChI is InChI=1S/C19H16F2N6O2/c1-25-15-5-13(20)16(17(21)12(15)6-22)19(28)27-10-2-3-14(23)11(4-10)18(24)9-7-26-29-8-9/h2-8,22,24-25H,23H2,1H3,(H,27,28)/b22-6+,24-18+.
What are the key properties of N-[4-amino-3-(1,2-oxazole-4-carboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide?
N-[4-amino-3-(1,2-oxazole-4-carboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide has a molecular weight of 398.37 g/mol, XLogP of 3.24, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-3-(1,2-oxazole-4-carboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide is sourced from PubChem (CID 155134902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).