N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide

C31H26F3N3O3S — CID 123803160

About N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide

N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide (PubChem CID 123803160) has the molecular formula C31H26F3N3O3S and a molecular weight of 577.63 g/mol. Its IUPAC name is N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide
• PubChem CID: 123803160
• Molecular Formula: C31H26F3N3O3S
• Molecular Weight: 577.63 g/mol
• Exact Mass: 577.16
• IUPAC Name: N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCS(=O)(=O)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncc2ccccc12
• InChI: InChI=1S/C31H26F3N3O3S/c1-21-6-7-23(16-22(21)8-9-25-19-35-18-24-4-2-3-5-28(24)25)30(38)36-27-11-10-26(29(17-27)31(32,33)34)20-37-12-14-41(39,40)15-13-37/h2-7,10-11,16-19H,12-15,20H2,1H3,(H,36,38)
• InChIKey: OMTVNOCILHCABX-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.63
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide?

The IUPAC name of N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide (CID 123803160) is N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide.

What is the SMILES notation for N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide?

The canonical SMILES for N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCS(=O)(=O)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncc2ccccc12.

What is the InChIKey of N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide?

The InChIKey is OMTVNOCILHCABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3N3O3S/c1-21-6-7-23(16-22(21)8-9-25-19-35-18-24-4-2-3-5-28(24)25)30(38)36-27-11-10-26(29(17-27)31(32,33)34)20-37-12-14-41(39,40)15-13-37/h2-7,10-11,16-19H,12-15,20H2,1H3,(H,36,38).

What are the key properties of N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide?

N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide has a molecular weight of 577.63 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide is sourced from PubChem (CID 123803160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).