N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,1-dioxo-N-(4-pyridin-3-ylphenyl)-1,4-thiazinane-4-carboxamide

C26H25F2N5O5S — CID 140894376

About N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,1-dioxo-N-(4-pyridin-3-ylphenyl)-1,4-thiazinane-4-carboxamide

N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,1-dioxo-N-(4-pyridin-3-ylphenyl)-1,4-thiazinane-4-carboxamide (PubChem CID 140894376) has the molecular formula C26H25F2N5O5S and a molecular weight of 557.58 g/mol. Its IUPAC name is N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,1-dioxo-N-(4-pyridin-3-ylphenyl)-1,4-thiazinane-4-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,1-dioxo-N-(4-pyridin-3-ylphenyl)-1,4-thiazinane-4-carboxamide
• PubChem CID: 140894376
• Molecular Formula: C26H25F2N5O5S
• Molecular Weight: 557.58 g/mol
• Exact Mass: 557.15
• IUPAC Name: N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,1-dioxo-N-(4-pyridin-3-ylphenyl)-1,4-thiazinane-4-carboxamide
• SMILES: O=C(NNC(=O)C(F)F)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccc(-c3cccnc3)cc2)cc1
• InChI: InChI=1S/C26H25F2N5O5S/c27-23(28)25(35)31-30-24(34)20-5-3-18(4-6-20)17-33(26(36)32-12-14-39(37,38)15-13-32)22-9-7-19(8-10-22)21-2-1-11-29-16-21/h1-11,16,23H,12-15,17H2,(H,30,34)(H,31,35)
• InChIKey: VVRSSQNASXWYAI-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 128.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.58
LogP ≤ 5	2.63
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-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,1-dioxo-N-(4-pyridin-3-ylphenyl)-1,4-thiazinane-4-carboxamide?

The IUPAC name of N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,1-dioxo-N-(4-pyridin-3-ylphenyl)-1,4-thiazinane-4-carboxamide (CID 140894376) is N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,1-dioxo-N-(4-pyridin-3-ylphenyl)-1,4-thiazinane-4-carboxamide.

What is the SMILES notation for N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,1-dioxo-N-(4-pyridin-3-ylphenyl)-1,4-thiazinane-4-carboxamide?

The canonical SMILES for N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,1-dioxo-N-(4-pyridin-3-ylphenyl)-1,4-thiazinane-4-carboxamide is O=C(NNC(=O)C(F)F)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccc(-c3cccnc3)cc2)cc1.

What is the InChIKey of N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,1-dioxo-N-(4-pyridin-3-ylphenyl)-1,4-thiazinane-4-carboxamide?

The InChIKey is VVRSSQNASXWYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N5O5S/c27-23(28)25(35)31-30-24(34)20-5-3-18(4-6-20)17-33(26(36)32-12-14-39(37,38)15-13-32)22-9-7-19(8-10-22)21-2-1-11-29-16-21/h1-11,16,23H,12-15,17H2,(H,30,34)(H,31,35).

What are the key properties of N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,1-dioxo-N-(4-pyridin-3-ylphenyl)-1,4-thiazinane-4-carboxamide?

N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,1-dioxo-N-(4-pyridin-3-ylphenyl)-1,4-thiazinane-4-carboxamide has a molecular weight of 557.58 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,1-dioxo-N-(4-pyridin-3-ylphenyl)-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 140894376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).