4-[5-[3-(difluoroamino)phenyl]-4-methylthiophen-2-yl]-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide

C28H25F2N3O2S2 — CID 142286323

About 4-[5-[3-(difluoroamino)phenyl]-4-methylthiophen-2-yl]-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide

4-[5-[3-(difluoroamino)phenyl]-4-methylthiophen-2-yl]-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide (PubChem CID 142286323) has the molecular formula C28H25F2N3O2S2 and a molecular weight of 537.66 g/mol. Its IUPAC name is 4-[5-[3-(difluoroamino)phenyl]-4-methylthiophen-2-yl]-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide.

Molecular Properties

• Compound Name: 4-[5-[3-(difluoroamino)phenyl]-4-methylthiophen-2-yl]-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
• PubChem CID: 142286323
• Molecular Formula: C28H25F2N3O2S2
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.14
• IUPAC Name: 4-[5-[3-(difluoroamino)phenyl]-4-methylthiophen-2-yl]-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
• SMILES: CSc1ccc(CNC(=O)c2ccc3c(c2)OCCN3c2cc(C)c(-c3cccc(N(F)F)c3)s2)cc1
• InChI: InChI=1S/C28H25F2N3O2S2/c1-18-14-26(37-27(18)20-4-3-5-22(15-20)33(29)30)32-12-13-35-25-16-21(8-11-24(25)32)28(34)31-17-19-6-9-23(36-2)10-7-19/h3-11,14-16H,12-13,17H2,1-2H3,(H,31,34)
• InChIKey: CYBLLLMETIATFC-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-(difluoroamino)phenyl]-4-methylthiophen-2-yl]-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide?

The IUPAC name of 4-[5-[3-(difluoroamino)phenyl]-4-methylthiophen-2-yl]-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide (CID 142286323) is 4-[5-[3-(difluoroamino)phenyl]-4-methylthiophen-2-yl]-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide.

What is the SMILES notation for 4-[5-[3-(difluoroamino)phenyl]-4-methylthiophen-2-yl]-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide?

The canonical SMILES for 4-[5-[3-(difluoroamino)phenyl]-4-methylthiophen-2-yl]-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide is CSc1ccc(CNC(=O)c2ccc3c(c2)OCCN3c2cc(C)c(-c3cccc(N(F)F)c3)s2)cc1.

What is the InChIKey of 4-[5-[3-(difluoroamino)phenyl]-4-methylthiophen-2-yl]-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide?

The InChIKey is CYBLLLMETIATFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N3O2S2/c1-18-14-26(37-27(18)20-4-3-5-22(15-20)33(29)30)32-12-13-35-25-16-21(8-11-24(25)32)28(34)31-17-19-6-9-23(36-2)10-7-19/h3-11,14-16H,12-13,17H2,1-2H3,(H,31,34).

What are the key properties of 4-[5-[3-(difluoroamino)phenyl]-4-methylthiophen-2-yl]-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide?

4-[5-[3-(difluoroamino)phenyl]-4-methylthiophen-2-yl]-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide has a molecular weight of 537.66 g/mol, XLogP of 7.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[3-(difluoroamino)phenyl]-4-methylthiophen-2-yl]-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide is sourced from PubChem (CID 142286323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).