3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]benzamide

C27H27N5O4S — CID 167946728

About 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]benzamide

3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]benzamide (PubChem CID 167946728) has the molecular formula C27H27N5O4S and a molecular weight of 517.61 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]benzamide
• PubChem CID: 167946728
• Molecular Formula: C27H27N5O4S
• Molecular Weight: 517.61 g/mol
• Exact Mass: 517.18
• IUPAC Name: 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]benzamide
• SMILES: COc1ccc(-c2n[nH]c(-c3ccc(NC(=O)c4cccc(CN5CCS(=O)(=O)CC5)c4)cc3)n2)cc1
• InChI: InChI=1S/C27H27N5O4S/c1-36-24-11-7-21(8-12-24)26-29-25(30-31-26)20-5-9-23(10-6-20)28-27(33)22-4-2-3-19(17-22)18-32-13-15-37(34,35)16-14-32/h2-12,17H,13-16,18H2,1H3,(H,28,33)(H,29,30,31)
• InChIKey: WDHUCTQSNAAZKJ-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.61
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]benzamide?

The IUPAC name of 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]benzamide (CID 167946728) is 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]benzamide.

What is the SMILES notation for 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]benzamide?

The canonical SMILES for 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]benzamide is COc1ccc(-c2n[nH]c(-c3ccc(NC(=O)c4cccc(CN5CCS(=O)(=O)CC5)c4)cc3)n2)cc1.

What is the InChIKey of 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]benzamide?

The InChIKey is WDHUCTQSNAAZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O4S/c1-36-24-11-7-21(8-12-24)26-29-25(30-31-26)20-5-9-23(10-6-20)28-27(33)22-4-2-3-19(17-22)18-32-13-15-37(34,35)16-14-32/h2-12,17H,13-16,18H2,1H3,(H,28,33)(H,29,30,31).

What are the key properties of 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]benzamide?

3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]benzamide has a molecular weight of 517.61 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]benzamide is sourced from PubChem (CID 167946728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).