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

C26H30FN5O5S — CID 46902982

About 5-[[1-[2-(1,3-dioxolan-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-dioxolan-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 46902982) has the molecular formula C26H30FN5O5S and a molecular weight of 543.62 g/mol. Its IUPAC name is 5-[[1-[2-(1,3-dioxolan-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-dioxolan-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: 46902982
• Molecular Formula: C26H30FN5O5S
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.20
• IUPAC Name: 5-[[1-[2-(1,3-dioxolan-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(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(F)cc2)cc1
• InChI: InChI=1S/C26H30FN5O5S/c1-19-26(33)30(17-24-18-31(29-28-24)11-10-25-36-13-14-37-25)12-15-38(34,35)32(19)16-20-2-4-21(5-3-20)22-6-8-23(27)9-7-22/h2-9,18-19,25H,10-17H2,1H3
• InChIKey: ZXJUBQQXAAJLQW-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 106.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[2-(1,3-dioxolan-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-dioxolan-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 46902982) is 5-[[1-[2-(1,3-dioxolan-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-dioxolan-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-dioxolan-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(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(F)cc2)cc1.

What is the InChIKey of 5-[[1-[2-(1,3-dioxolan-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 ZXJUBQQXAAJLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O5S/c1-19-26(33)30(17-24-18-31(29-28-24)11-10-25-36-13-14-37-25)12-15-38(34,35)32(19)16-20-2-4-21(5-3-20)22-6-8-23(27)9-7-22/h2-9,18-19,25H,10-17H2,1H3.

What are the key properties of 5-[[1-[2-(1,3-dioxolan-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-dioxolan-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 543.62 g/mol, XLogP of 2.41, 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-dioxolan-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 46902982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).