N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide

C27H32F4N6O5S — CID 140894574

About N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide

N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide (PubChem CID 140894574) has the molecular formula C27H32F4N6O5S and a molecular weight of 628.65 g/mol. Its IUPAC name is N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide.

Molecular Properties

• Compound Name: N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
• PubChem CID: 140894574
• Molecular Formula: C27H32F4N6O5S
• Molecular Weight: 628.65 g/mol
• Exact Mass: 628.21
• IUPAC Name: N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
• SMILES: CN1CCN(Cc2ccc(N(Cc3ccc(C(=O)NNC(=O)C(F)(F)F)cc3F)C(=O)N3CCS(=O)(=O)CC3)cc2)CC1
• InChI: InChI=1S/C27H32F4N6O5S/c1-34-8-10-35(11-9-34)17-19-2-6-22(7-3-19)37(26(40)36-12-14-43(41,42)15-13-36)18-21-5-4-20(16-23(21)28)24(38)32-33-25(39)27(29,30)31/h2-7,16H,8-15,17-18H2,1H3,(H,32,38)(H,33,39)
• InChIKey: LANKIXWCJPYXKX-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 122.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.65
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?

The IUPAC name of N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide (CID 140894574) is N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide.

What is the SMILES notation for N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?

The canonical SMILES for N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide is CN1CCN(Cc2ccc(N(Cc3ccc(C(=O)NNC(=O)C(F)(F)F)cc3F)C(=O)N3CCS(=O)(=O)CC3)cc2)CC1.

What is the InChIKey of N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?

The InChIKey is LANKIXWCJPYXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F4N6O5S/c1-34-8-10-35(11-9-34)17-19-2-6-22(7-3-19)37(26(40)36-12-14-43(41,42)15-13-36)18-21-5-4-20(16-23(21)28)24(38)32-33-25(39)27(29,30)31/h2-7,16H,8-15,17-18H2,1H3,(H,32,38)(H,33,39).

What are the key properties of N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?

N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide has a molecular weight of 628.65 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 140894574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).