N-methyl-N-(4-methylphenyl)-2-[4-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]piperazin-1-yl]propanamide

C24H24F3N5O4S — CID 57387882

About N-methyl-N-(4-methylphenyl)-2-[4-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]piperazin-1-yl]propanamide

N-methyl-N-(4-methylphenyl)-2-[4-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]piperazin-1-yl]propanamide (PubChem CID 57387882) has the molecular formula C24H24F3N5O4S and a molecular weight of 535.55 g/mol. Its IUPAC name is N-methyl-N-(4-methylphenyl)-2-[4-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]piperazin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-methyl-N-(4-methylphenyl)-2-[4-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]piperazin-1-yl]propanamide
• PubChem CID: 57387882
• Molecular Formula: C24H24F3N5O4S
• Molecular Weight: 535.55 g/mol
• Exact Mass: 535.15
• IUPAC Name: N-methyl-N-(4-methylphenyl)-2-[4-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]piperazin-1-yl]propanamide
• SMILES: Cc1ccc(N(C)C(=O)C(C)N2CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)cc1
• InChI: InChI=1S/C24H24F3N5O4S/c1-14-4-6-17(7-5-14)29(3)22(34)15(2)30-8-10-31(11-9-30)23-28-21(33)18-12-16(24(25,26)27)13-19(32(35)36)20(18)37-23/h4-7,12-13,15H,8-11H2,1-3H3
• InChIKey: LYYGTLLGTRKHTF-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 99.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.55
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(4-methylphenyl)-2-[4-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]piperazin-1-yl]propanamide?

The IUPAC name of N-methyl-N-(4-methylphenyl)-2-[4-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]piperazin-1-yl]propanamide (CID 57387882) is N-methyl-N-(4-methylphenyl)-2-[4-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]piperazin-1-yl]propanamide.

What is the SMILES notation for N-methyl-N-(4-methylphenyl)-2-[4-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]piperazin-1-yl]propanamide?

The canonical SMILES for N-methyl-N-(4-methylphenyl)-2-[4-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]piperazin-1-yl]propanamide is Cc1ccc(N(C)C(=O)C(C)N2CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)cc1.

What is the InChIKey of N-methyl-N-(4-methylphenyl)-2-[4-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]piperazin-1-yl]propanamide?

The InChIKey is LYYGTLLGTRKHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O4S/c1-14-4-6-17(7-5-14)29(3)22(34)15(2)30-8-10-31(11-9-30)23-28-21(33)18-12-16(24(25,26)27)13-19(32(35)36)20(18)37-23/h4-7,12-13,15H,8-11H2,1-3H3.

What are the key properties of N-methyl-N-(4-methylphenyl)-2-[4-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]piperazin-1-yl]propanamide?

N-methyl-N-(4-methylphenyl)-2-[4-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]piperazin-1-yl]propanamide has a molecular weight of 535.55 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-(4-methylphenyl)-2-[4-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]piperazin-1-yl]propanamide is sourced from PubChem (CID 57387882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).