5-[[1-[2-(1,3-dioxan-2-yl)ethyl]triazol-4-yl]methyl]-2-[[4-(4-fluorophenyl)phenyl]methyl]-3-methyl-1,1-dioxo-1,2,5-thiadiazepan-4-one

C27H32FN5O5S — CID 46902981

About 5-[[1-[2-(1,3-dioxan-2-yl)ethyl]triazol-4-yl]methyl]-2-[[4-(4-fluorophenyl)phenyl]methyl]-3-methyl-1,1-dioxo-1,2,5-thiadiazepan-4-one

5-[[1-[2-(1,3-dioxan-2-yl)ethyl]triazol-4-yl]methyl]-2-[[4-(4-fluorophenyl)phenyl]methyl]-3-methyl-1,1-dioxo-1,2,5-thiadiazepan-4-one (PubChem CID 46902981) has the molecular formula C27H32FN5O5S and a molecular weight of 557.65 g/mol. Its IUPAC name is 5-[[1-[2-(1,3-dioxan-2-yl)ethyl]triazol-4-yl]methyl]-2-[[4-(4-fluorophenyl)phenyl]methyl]-3-methyl-1,1-dioxo-1,2,5-thiadiazepan-4-one.

Molecular Properties

• Compound Name: 5-[[1-[2-(1,3-dioxan-2-yl)ethyl]triazol-4-yl]methyl]-2-[[4-(4-fluorophenyl)phenyl]methyl]-3-methyl-1,1-dioxo-1,2,5-thiadiazepan-4-one
• PubChem CID: 46902981
• Molecular Formula: C27H32FN5O5S
• Molecular Weight: 557.65 g/mol
• Exact Mass: 557.21
• IUPAC Name: 5-[[1-[2-(1,3-dioxan-2-yl)ethyl]triazol-4-yl]methyl]-2-[[4-(4-fluorophenyl)phenyl]methyl]-3-methyl-1,1-dioxo-1,2,5-thiadiazepan-4-one
• SMILES: CC1C(=O)N(Cc2cn(CCC3OCCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(F)cc2)cc1
• InChI: InChI=1S/C27H32FN5O5S/c1-20-27(34)31(18-25-19-32(30-29-25)12-11-26-37-14-2-15-38-26)13-16-39(35,36)33(20)17-21-3-5-22(6-4-21)23-7-9-24(28)10-8-23/h3-10,19-20,26H,2,11-18H2,1H3
• InChIKey: JNUNLPPJCLAERU-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 106.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.65
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[2-(1,3-dioxan-2-yl)ethyl]triazol-4-yl]methyl]-2-[[4-(4-fluorophenyl)phenyl]methyl]-3-methyl-1,1-dioxo-1,2,5-thiadiazepan-4-one?

The IUPAC name of 5-[[1-[2-(1,3-dioxan-2-yl)ethyl]triazol-4-yl]methyl]-2-[[4-(4-fluorophenyl)phenyl]methyl]-3-methyl-1,1-dioxo-1,2,5-thiadiazepan-4-one (CID 46902981) is 5-[[1-[2-(1,3-dioxan-2-yl)ethyl]triazol-4-yl]methyl]-2-[[4-(4-fluorophenyl)phenyl]methyl]-3-methyl-1,1-dioxo-1,2,5-thiadiazepan-4-one.

What is the SMILES notation for 5-[[1-[2-(1,3-dioxan-2-yl)ethyl]triazol-4-yl]methyl]-2-[[4-(4-fluorophenyl)phenyl]methyl]-3-methyl-1,1-dioxo-1,2,5-thiadiazepan-4-one?

The canonical SMILES for 5-[[1-[2-(1,3-dioxan-2-yl)ethyl]triazol-4-yl]methyl]-2-[[4-(4-fluorophenyl)phenyl]methyl]-3-methyl-1,1-dioxo-1,2,5-thiadiazepan-4-one is CC1C(=O)N(Cc2cn(CCC3OCCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(F)cc2)cc1.

What is the InChIKey of 5-[[1-[2-(1,3-dioxan-2-yl)ethyl]triazol-4-yl]methyl]-2-[[4-(4-fluorophenyl)phenyl]methyl]-3-methyl-1,1-dioxo-1,2,5-thiadiazepan-4-one?

The InChIKey is JNUNLPPJCLAERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O5S/c1-20-27(34)31(18-25-19-32(30-29-25)12-11-26-37-14-2-15-38-26)13-16-39(35,36)33(20)17-21-3-5-22(6-4-21)23-7-9-24(28)10-8-23/h3-10,19-20,26H,2,11-18H2,1H3.

What are the key properties of 5-[[1-[2-(1,3-dioxan-2-yl)ethyl]triazol-4-yl]methyl]-2-[[4-(4-fluorophenyl)phenyl]methyl]-3-methyl-1,1-dioxo-1,2,5-thiadiazepan-4-one?

5-[[1-[2-(1,3-dioxan-2-yl)ethyl]triazol-4-yl]methyl]-2-[[4-(4-fluorophenyl)phenyl]methyl]-3-methyl-1,1-dioxo-1,2,5-thiadiazepan-4-one has a molecular weight of 557.65 g/mol, XLogP of 2.80, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[2-(1,3-dioxan-2-yl)ethyl]triazol-4-yl]methyl]-2-[[4-(4-fluorophenyl)phenyl]methyl]-3-methyl-1,1-dioxo-1,2,5-thiadiazepan-4-one is sourced from PubChem (CID 46902981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).