3-[4-(1,1-dioxo-1,4-thiazinane-4-carboximidoyl)phenyl]-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide

C31H35F3N6O6S — CID 10122615

About 3-[4-(1,1-dioxo-1,4-thiazinane-4-carboximidoyl)phenyl]-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide

3-[4-(1,1-dioxo-1,4-thiazinane-4-carboximidoyl)phenyl]-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide (PubChem CID 10122615) has the molecular formula C31H35F3N6O6S and a molecular weight of 676.72 g/mol. Its IUPAC name is 3-[4-(1,1-dioxo-1,4-thiazinane-4-carboximidoyl)phenyl]-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide.

Molecular Properties

• Compound Name: 3-[4-(1,1-dioxo-1,4-thiazinane-4-carboximidoyl)phenyl]-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide
• PubChem CID: 10122615
• Molecular Formula: C31H35F3N6O6S
• Molecular Weight: 676.72 g/mol
• Exact Mass: 676.23
• IUPAC Name: 3-[4-(1,1-dioxo-1,4-thiazinane-4-carboximidoyl)phenyl]-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide
• SMILES: [H]/N=C(/c1ccc(CC(NC(=O)CC)C(=O)NCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)C(F)(F)F)cc1)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C31H35F3N6O6S/c1-2-26(41)39-25(15-19-7-9-20(10-8-19)29(35)40-11-13-47(45,46)14-12-40)30(44)37-18-27(42)38-24(28(43)31(32,33)34)16-21-17-36-23-6-4-3-5-22(21)23/h3-10,17,24-25,35-36H,2,11-16,18H2,1H3,(H,37,44)(H,38,42)(H,39,41)/b35-29-
• InChIKey: NIWIMYLHAWWOGL-MJPNWULPSA-N
• XLogP: 1.64
• TPSA: 181.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.72
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1-dioxo-1,4-thiazinane-4-carboximidoyl)phenyl]-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide?

The IUPAC name of 3-[4-(1,1-dioxo-1,4-thiazinane-4-carboximidoyl)phenyl]-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide (CID 10122615) is 3-[4-(1,1-dioxo-1,4-thiazinane-4-carboximidoyl)phenyl]-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide.

What is the SMILES notation for 3-[4-(1,1-dioxo-1,4-thiazinane-4-carboximidoyl)phenyl]-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide?

The canonical SMILES for 3-[4-(1,1-dioxo-1,4-thiazinane-4-carboximidoyl)phenyl]-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide is [H]/N=C(/c1ccc(CC(NC(=O)CC)C(=O)NCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)C(F)(F)F)cc1)N1CCS(=O)(=O)CC1.

What is the InChIKey of 3-[4-(1,1-dioxo-1,4-thiazinane-4-carboximidoyl)phenyl]-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide?

The InChIKey is NIWIMYLHAWWOGL-MJPNWULPSA-N. The full InChI is InChI=1S/C31H35F3N6O6S/c1-2-26(41)39-25(15-19-7-9-20(10-8-19)29(35)40-11-13-47(45,46)14-12-40)30(44)37-18-27(42)38-24(28(43)31(32,33)34)16-21-17-36-23-6-4-3-5-22(21)23/h3-10,17,24-25,35-36H,2,11-16,18H2,1H3,(H,37,44)(H,38,42)(H,39,41)/b35-29-.

What are the key properties of 3-[4-(1,1-dioxo-1,4-thiazinane-4-carboximidoyl)phenyl]-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide?

3-[4-(1,1-dioxo-1,4-thiazinane-4-carboximidoyl)phenyl]-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide has a molecular weight of 676.72 g/mol, XLogP of 1.64, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(1,1-dioxo-1,4-thiazinane-4-carboximidoyl)phenyl]-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide is sourced from PubChem (CID 10122615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).