N-[4-(furan-3-yl)phenyl]-1,1-dioxo-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide

C25H23F3N4O6S — CID 140895041

About N-[4-(furan-3-yl)phenyl]-1,1-dioxo-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide

N-[4-(furan-3-yl)phenyl]-1,1-dioxo-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide (PubChem CID 140895041) has the molecular formula C25H23F3N4O6S and a molecular weight of 564.54 g/mol. Its IUPAC name is N-[4-(furan-3-yl)phenyl]-1,1-dioxo-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-(furan-3-yl)phenyl]-1,1-dioxo-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide
• PubChem CID: 140895041
• Molecular Formula: C25H23F3N4O6S
• Molecular Weight: 564.54 g/mol
• Exact Mass: 564.13
• IUPAC Name: N-[4-(furan-3-yl)phenyl]-1,1-dioxo-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide
• SMILES: O=C(NNC(=O)C(F)(F)F)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccc(-c3ccoc3)cc2)cc1
• InChI: InChI=1S/C25H23F3N4O6S/c26-25(27,28)23(34)30-29-22(33)19-3-1-17(2-4-19)15-32(24(35)31-10-13-39(36,37)14-11-31)21-7-5-18(6-8-21)20-9-12-38-16-20/h1-9,12,16H,10-11,13-15H2,(H,29,33)(H,30,34)
• InChIKey: FSMXTDZZYUYXKB-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 129.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.54
LogP ≤ 5	3.13
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-(furan-3-yl)phenyl]-1,1-dioxo-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide?

The IUPAC name of N-[4-(furan-3-yl)phenyl]-1,1-dioxo-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide (CID 140895041) is N-[4-(furan-3-yl)phenyl]-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-[4-(furan-3-yl)phenyl]-1,1-dioxo-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide?

The canonical SMILES for N-[4-(furan-3-yl)phenyl]-1,1-dioxo-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide is O=C(NNC(=O)C(F)(F)F)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccc(-c3ccoc3)cc2)cc1.

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

The InChIKey is FSMXTDZZYUYXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O6S/c26-25(27,28)23(34)30-29-22(33)19-3-1-17(2-4-19)15-32(24(35)31-10-13-39(36,37)14-11-31)21-7-5-18(6-8-21)20-9-12-38-16-20/h1-9,12,16H,10-11,13-15H2,(H,29,33)(H,30,34).

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

N-[4-(furan-3-yl)phenyl]-1,1-dioxo-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide has a molecular weight of 564.54 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(furan-3-yl)phenyl]-1,1-dioxo-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 140895041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).