N-(3,5-dimethylphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide

C23H25N3O3S — CID 50777225

About N-(3,5-dimethylphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide

N-(3,5-dimethylphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide (PubChem CID 50777225) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(3,5-dimethylphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
• PubChem CID: 50777225
• Molecular Formula: C23H25N3O3S
• Molecular Weight: 423.54 g/mol
• Exact Mass: 423.16
• IUPAC Name: N-(3,5-dimethylphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
• SMILES: Cc1cc(C)cc(NC(=O)CN2C(=O)CSc3ccc(C(=O)N4CCCC4)cc32)c1
• InChI: InChI=1S/C23H25N3O3S/c1-15-9-16(2)11-18(10-15)24-21(27)13-26-19-12-17(23(29)25-7-3-4-8-25)5-6-20(19)30-14-22(26)28/h5-6,9-12H,3-4,7-8,13-14H2,1-2H3,(H,24,27)
• InChIKey: FUZYFWYVPROYLR-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.54
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide?

The IUPAC name of N-(3,5-dimethylphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide (CID 50777225) is N-(3,5-dimethylphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide.

What is the SMILES notation for N-(3,5-dimethylphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide?

The canonical SMILES for N-(3,5-dimethylphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide is Cc1cc(C)cc(NC(=O)CN2C(=O)CSc3ccc(C(=O)N4CCCC4)cc32)c1.

What is the InChIKey of N-(3,5-dimethylphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide?

The InChIKey is FUZYFWYVPROYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-15-9-16(2)11-18(10-15)24-21(27)13-26-19-12-17(23(29)25-7-3-4-8-25)5-6-20(19)30-14-22(26)28/h5-6,9-12H,3-4,7-8,13-14H2,1-2H3,(H,24,27).

What are the key properties of N-(3,5-dimethylphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide?

N-(3,5-dimethylphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide has a molecular weight of 423.54 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-dimethylphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide is sourced from PubChem (CID 50777225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).