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

C28H37N5O5S — CID 46902976

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

5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-2-[(4-phenylphenyl)methyl]-1,2,5-thiadiazepan-4-one (PubChem CID 46902976) has the molecular formula C28H37N5O5S and a molecular weight of 555.70 g/mol. Its IUPAC name is 5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-2-[(4-phenylphenyl)methyl]-1,2,5-thiadiazepan-4-one.

Molecular Properties

• Compound Name: 5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-2-[(4-phenylphenyl)methyl]-1,2,5-thiadiazepan-4-one
• PubChem CID: 46902976
• Molecular Formula: C28H37N5O5S
• Molecular Weight: 555.70 g/mol
• Exact Mass: 555.25
• IUPAC Name: 5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-2-[(4-phenylphenyl)methyl]-1,2,5-thiadiazepan-4-one
• SMILES: COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccccc4)cc3)C(CC(C)C)C2=O)nn1
• InChI: InChI=1S/C28H37N5O5S/c1-22(2)17-27-28(34)31(19-26-20-32(30-29-26)13-15-38-21-37-3)14-16-39(35,36)33(27)18-23-9-11-25(12-10-23)24-7-5-4-6-8-24/h4-12,20,22,27H,13-19,21H2,1-3H3
• InChIKey: WKPNWAUXRIOIHK-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 106.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.70
LogP ≤ 5	3.15
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 5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-2-[(4-phenylphenyl)methyl]-1,2,5-thiadiazepan-4-one?

The IUPAC name of 5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-2-[(4-phenylphenyl)methyl]-1,2,5-thiadiazepan-4-one (CID 46902976) is 5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-2-[(4-phenylphenyl)methyl]-1,2,5-thiadiazepan-4-one.

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

The canonical SMILES for 5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-2-[(4-phenylphenyl)methyl]-1,2,5-thiadiazepan-4-one is COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccccc4)cc3)C(CC(C)C)C2=O)nn1.

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

The InChIKey is WKPNWAUXRIOIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O5S/c1-22(2)17-27-28(34)31(19-26-20-32(30-29-26)13-15-38-21-37-3)14-16-39(35,36)33(27)18-23-9-11-25(12-10-23)24-7-5-4-6-8-24/h4-12,20,22,27H,13-19,21H2,1-3H3.

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

5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-2-[(4-phenylphenyl)methyl]-1,2,5-thiadiazepan-4-one has a molecular weight of 555.70 g/mol, XLogP of 3.15, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-2-[(4-phenylphenyl)methyl]-1,2,5-thiadiazepan-4-one is sourced from PubChem (CID 46902976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).