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

C22H23F3N4O6S — CID 140894116

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

N-(2-methoxyphenyl)-1,1-dioxo-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide (PubChem CID 140894116) has the molecular formula C22H23F3N4O6S and a molecular weight of 528.51 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-1,1-dioxo-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide.

Molecular Properties

• Compound Name: N-(2-methoxyphenyl)-1,1-dioxo-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide
• PubChem CID: 140894116
• Molecular Formula: C22H23F3N4O6S
• Molecular Weight: 528.51 g/mol
• Exact Mass: 528.13
• IUPAC Name: N-(2-methoxyphenyl)-1,1-dioxo-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide
• SMILES: COc1ccccc1N(Cc1ccc(C(=O)NNC(=O)C(F)(F)F)cc1)C(=O)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C22H23F3N4O6S/c1-35-18-5-3-2-4-17(18)29(21(32)28-10-12-36(33,34)13-11-28)14-15-6-8-16(9-7-15)19(30)26-27-20(31)22(23,24)25/h2-9H,10-14H2,1H3,(H,26,30)(H,27,31)
• InChIKey: JTBPNLZWDGSLPT-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 125.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.51
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-methoxyphenyl)-1,1-dioxo-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide?

The IUPAC name of N-(2-methoxyphenyl)-1,1-dioxo-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide (CID 140894116) is N-(2-methoxyphenyl)-1,1-dioxo-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide.

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

The canonical SMILES for N-(2-methoxyphenyl)-1,1-dioxo-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide is COc1ccccc1N(Cc1ccc(C(=O)NNC(=O)C(F)(F)F)cc1)C(=O)N1CCS(=O)(=O)CC1.

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

The InChIKey is JTBPNLZWDGSLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O6S/c1-35-18-5-3-2-4-17(18)29(21(32)28-10-12-36(33,34)13-11-28)14-15-6-8-16(9-7-15)19(30)26-27-20(31)22(23,24)25/h2-9H,10-14H2,1H3,(H,26,30)(H,27,31).

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

N-(2-methoxyphenyl)-1,1-dioxo-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide has a molecular weight of 528.51 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyphenyl)-1,1-dioxo-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 140894116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).