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

C28H36FN5O5S — CID 46902987

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

2-[[4-(4-fluorophenyl)phenyl]methyl]-5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one (PubChem CID 46902987) has the molecular formula C28H36FN5O5S and a molecular weight of 573.69 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)phenyl]methyl]-5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one.

Molecular Properties

• Compound Name: 2-[[4-(4-fluorophenyl)phenyl]methyl]-5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one
• PubChem CID: 46902987
• Molecular Formula: C28H36FN5O5S
• Molecular Weight: 573.69 g/mol
• Exact Mass: 573.24
• IUPAC Name: 2-[[4-(4-fluorophenyl)phenyl]methyl]-5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one
• SMILES: COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(F)cc4)cc3)C(CC(C)C)C2=O)nn1
• InChI: InChI=1S/C28H36FN5O5S/c1-21(2)16-27-28(35)32(18-26-19-33(31-30-26)12-14-39-20-38-3)13-15-40(36,37)34(27)17-22-4-6-23(7-5-22)24-8-10-25(29)11-9-24/h4-11,19,21,27H,12-18,20H2,1-3H3
• InChIKey: NBGNGKTZSJBTLH-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 106.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.69
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[4-(4-fluorophenyl)phenyl]methyl]-5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one (CID 46902987) is 2-[[4-(4-fluorophenyl)phenyl]methyl]-5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one.

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

The canonical SMILES for 2-[[4-(4-fluorophenyl)phenyl]methyl]-5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one is COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(F)cc4)cc3)C(CC(C)C)C2=O)nn1.

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

The InChIKey is NBGNGKTZSJBTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN5O5S/c1-21(2)16-27-28(35)32(18-26-19-33(31-30-26)12-14-39-20-38-3)13-15-40(36,37)34(27)17-22-4-6-23(7-5-22)24-8-10-25(29)11-9-24/h4-11,19,21,27H,12-18,20H2,1-3H3.

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

2-[[4-(4-fluorophenyl)phenyl]methyl]-5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one has a molecular weight of 573.69 g/mol, XLogP of 3.29, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-fluorophenyl)phenyl]methyl]-5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one is sourced from PubChem (CID 46902987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).