N-(5-cyano-1H-imidazol-4-yl)-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]benzamide

C23H23N5O3S — CID 126740850

About N-(5-cyano-1H-imidazol-4-yl)-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]benzamide

N-(5-cyano-1H-imidazol-4-yl)-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]benzamide (PubChem CID 126740850) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is N-(5-cyano-1H-imidazol-4-yl)-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-(5-cyano-1H-imidazol-4-yl)-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]benzamide
• PubChem CID: 126740850
• Molecular Formula: C23H23N5O3S
• Molecular Weight: 449.54 g/mol
• Exact Mass: 449.15
• IUPAC Name: N-(5-cyano-1H-imidazol-4-yl)-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]benzamide
• SMILES: CC1CCC(c2ccccc2)S(=O)(=O)N1Cc1ccc(C(=O)Nc2nc[nH]c2C#N)cc1
• InChI: InChI=1S/C23H23N5O3S/c1-16-7-12-21(18-5-3-2-4-6-18)32(30,31)28(16)14-17-8-10-19(11-9-17)23(29)27-22-20(13-24)25-15-26-22/h2-6,8-11,15-16,21H,7,12,14H2,1H3,(H,25,26)(H,27,29)
• InChIKey: JTYLYPFUIXPRDV-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 118.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.54
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(5-cyano-1H-imidazol-4-yl)-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]benzamide?

The IUPAC name of N-(5-cyano-1H-imidazol-4-yl)-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]benzamide (CID 126740850) is N-(5-cyano-1H-imidazol-4-yl)-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]benzamide.

What is the SMILES notation for N-(5-cyano-1H-imidazol-4-yl)-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]benzamide?

The canonical SMILES for N-(5-cyano-1H-imidazol-4-yl)-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]benzamide is CC1CCC(c2ccccc2)S(=O)(=O)N1Cc1ccc(C(=O)Nc2nc[nH]c2C#N)cc1.

What is the InChIKey of N-(5-cyano-1H-imidazol-4-yl)-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]benzamide?

The InChIKey is JTYLYPFUIXPRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c1-16-7-12-21(18-5-3-2-4-6-18)32(30,31)28(16)14-17-8-10-19(11-9-17)23(29)27-22-20(13-24)25-15-26-22/h2-6,8-11,15-16,21H,7,12,14H2,1H3,(H,25,26)(H,27,29).

What are the key properties of N-(5-cyano-1H-imidazol-4-yl)-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]benzamide?

N-(5-cyano-1H-imidazol-4-yl)-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]benzamide has a molecular weight of 449.54 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-cyano-1H-imidazol-4-yl)-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]benzamide is sourced from PubChem (CID 126740850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).