N-[1-(3,4-difluorophenyl)ethyl]-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methylhexanamide

C22H25F2N3O3S — CID 137300669

About N-[1-(3,4-difluorophenyl)ethyl]-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methylhexanamide

N-[1-(3,4-difluorophenyl)ethyl]-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methylhexanamide (PubChem CID 137300669) has the molecular formula C22H25F2N3O3S and a molecular weight of 449.52 g/mol. Its IUPAC name is N-[1-(3,4-difluorophenyl)ethyl]-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methylhexanamide.

Molecular Properties

• Compound Name: N-[1-(3,4-difluorophenyl)ethyl]-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methylhexanamide
• PubChem CID: 137300669
• Molecular Formula: C22H25F2N3O3S
• Molecular Weight: 449.52 g/mol
• Exact Mass: 449.16
• IUPAC Name: N-[1-(3,4-difluorophenyl)ethyl]-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methylhexanamide
• SMILES: CC(c1ccc(F)c(F)c1)N(C)C(=O)CCCCC/N=C1\NS(=O)(=O)c2ccccc21
• InChI: InChI=1S/C22H25F2N3O3S/c1-15(16-11-12-18(23)19(24)14-16)27(2)21(28)10-4-3-7-13-25-22-17-8-5-6-9-20(17)31(29,30)26-22/h5-6,8-9,11-12,14-15H,3-4,7,10,13H2,1-2H3,(H,25,26)
• InChIKey: YVZCCJPKQGDCNY-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 78.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.52
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-difluorophenyl)ethyl]-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methylhexanamide?

The IUPAC name of N-[1-(3,4-difluorophenyl)ethyl]-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methylhexanamide (CID 137300669) is N-[1-(3,4-difluorophenyl)ethyl]-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methylhexanamide.

What is the SMILES notation for N-[1-(3,4-difluorophenyl)ethyl]-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methylhexanamide?

The canonical SMILES for N-[1-(3,4-difluorophenyl)ethyl]-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methylhexanamide is CC(c1ccc(F)c(F)c1)N(C)C(=O)CCCCC/N=C1\NS(=O)(=O)c2ccccc21.

What is the InChIKey of N-[1-(3,4-difluorophenyl)ethyl]-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methylhexanamide?

The InChIKey is YVZCCJPKQGDCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3O3S/c1-15(16-11-12-18(23)19(24)14-16)27(2)21(28)10-4-3-7-13-25-22-17-8-5-6-9-20(17)31(29,30)26-22/h5-6,8-9,11-12,14-15H,3-4,7,10,13H2,1-2H3,(H,25,26).

What are the key properties of N-[1-(3,4-difluorophenyl)ethyl]-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methylhexanamide?

N-[1-(3,4-difluorophenyl)ethyl]-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methylhexanamide has a molecular weight of 449.52 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3,4-difluorophenyl)ethyl]-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methylhexanamide is sourced from PubChem (CID 137300669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).