N-[[3-(1-acetylpiperidin-4-yl)-5-hydroxy-2-oxo-1H-imidazol-4-yl]methyl]-4-[(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methyl]benzamide

C27H31N5O6S — CID 91119192

About N-[[3-(1-acetylpiperidin-4-yl)-5-hydroxy-2-oxo-1H-imidazol-4-yl]methyl]-4-[(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methyl]benzamide

N-[[3-(1-acetylpiperidin-4-yl)-5-hydroxy-2-oxo-1H-imidazol-4-yl]methyl]-4-[(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methyl]benzamide (PubChem CID 91119192) has the molecular formula C27H31N5O6S and a molecular weight of 553.64 g/mol. Its IUPAC name is N-[[3-(1-acetylpiperidin-4-yl)-5-hydroxy-2-oxo-1H-imidazol-4-yl]methyl]-4-[(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[[3-(1-acetylpiperidin-4-yl)-5-hydroxy-2-oxo-1H-imidazol-4-yl]methyl]-4-[(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methyl]benzamide
• PubChem CID: 91119192
• Molecular Formula: C27H31N5O6S
• Molecular Weight: 553.64 g/mol
• Exact Mass: 553.20
• IUPAC Name: N-[[3-(1-acetylpiperidin-4-yl)-5-hydroxy-2-oxo-1H-imidazol-4-yl]methyl]-4-[(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methyl]benzamide
• SMILES: CC(=O)N1CCC(n2c(CNC(=O)c3ccc(CN4CCS(=O)(=O)c5ccccc54)cc3)c(O)[nH]c2=O)CC1
• InChI: InChI=1S/C27H31N5O6S/c1-18(33)30-12-10-21(11-13-30)32-23(26(35)29-27(32)36)16-28-25(34)20-8-6-19(7-9-20)17-31-14-15-39(37,38)24-5-3-2-4-22(24)31/h2-9,21,35H,10-17H2,1H3,(H,28,34)(H,29,36)
• InChIKey: GAVYVRSRJFBTBH-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 144.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.64
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1-acetylpiperidin-4-yl)-5-hydroxy-2-oxo-1H-imidazol-4-yl]methyl]-4-[(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methyl]benzamide?

The IUPAC name of N-[[3-(1-acetylpiperidin-4-yl)-5-hydroxy-2-oxo-1H-imidazol-4-yl]methyl]-4-[(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methyl]benzamide (CID 91119192) is N-[[3-(1-acetylpiperidin-4-yl)-5-hydroxy-2-oxo-1H-imidazol-4-yl]methyl]-4-[(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methyl]benzamide.

What is the SMILES notation for N-[[3-(1-acetylpiperidin-4-yl)-5-hydroxy-2-oxo-1H-imidazol-4-yl]methyl]-4-[(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methyl]benzamide?

The canonical SMILES for N-[[3-(1-acetylpiperidin-4-yl)-5-hydroxy-2-oxo-1H-imidazol-4-yl]methyl]-4-[(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methyl]benzamide is CC(=O)N1CCC(n2c(CNC(=O)c3ccc(CN4CCS(=O)(=O)c5ccccc54)cc3)c(O)[nH]c2=O)CC1.

What is the InChIKey of N-[[3-(1-acetylpiperidin-4-yl)-5-hydroxy-2-oxo-1H-imidazol-4-yl]methyl]-4-[(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methyl]benzamide?

The InChIKey is GAVYVRSRJFBTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O6S/c1-18(33)30-12-10-21(11-13-30)32-23(26(35)29-27(32)36)16-28-25(34)20-8-6-19(7-9-20)17-31-14-15-39(37,38)24-5-3-2-4-22(24)31/h2-9,21,35H,10-17H2,1H3,(H,28,34)(H,29,36).

What are the key properties of N-[[3-(1-acetylpiperidin-4-yl)-5-hydroxy-2-oxo-1H-imidazol-4-yl]methyl]-4-[(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methyl]benzamide?

N-[[3-(1-acetylpiperidin-4-yl)-5-hydroxy-2-oxo-1H-imidazol-4-yl]methyl]-4-[(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methyl]benzamide has a molecular weight of 553.64 g/mol, XLogP of 1.79, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(1-acetylpiperidin-4-yl)-5-hydroxy-2-oxo-1H-imidazol-4-yl]methyl]-4-[(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methyl]benzamide is sourced from PubChem (CID 91119192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).