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

C29H39N5O5S — CID 46903103

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

5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-2-[[4-(4-methylphenyl)phenyl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one (PubChem CID 46903103) has the molecular formula C29H39N5O5S and a molecular weight of 569.73 g/mol. Its IUPAC name is 5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-2-[[4-(4-methylphenyl)phenyl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one.

Molecular Properties

• Compound Name: 5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-2-[[4-(4-methylphenyl)phenyl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one
• PubChem CID: 46903103
• Molecular Formula: C29H39N5O5S
• Molecular Weight: 569.73 g/mol
• Exact Mass: 569.27
• IUPAC Name: 5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-2-[[4-(4-methylphenyl)phenyl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one
• SMILES: COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(C)cc4)cc3)C(CC(C)C)C2=O)nn1
• InChI: InChI=1S/C29H39N5O5S/c1-22(2)17-28-29(35)32(19-27-20-33(31-30-27)13-15-39-21-38-4)14-16-40(36,37)34(28)18-24-7-11-26(12-8-24)25-9-5-23(3)6-10-25/h5-12,20,22,28H,13-19,21H2,1-4H3
• InChIKey: NCMOYVDKMVFKPR-UHFFFAOYSA-N
• XLogP: 3.46
• 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	569.73
LogP ≤ 5	3.46
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]-2-[[4-(4-methylphenyl)phenyl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one?

The IUPAC name of 5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-2-[[4-(4-methylphenyl)phenyl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one (CID 46903103) is 5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-2-[[4-(4-methylphenyl)phenyl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one.

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

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

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

The InChIKey is NCMOYVDKMVFKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O5S/c1-22(2)17-28-29(35)32(19-27-20-33(31-30-27)13-15-39-21-38-4)14-16-40(36,37)34(28)18-24-7-11-26(12-8-24)25-9-5-23(3)6-10-25/h5-12,20,22,28H,13-19,21H2,1-4H3.

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

5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-2-[[4-(4-methylphenyl)phenyl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one has a molecular weight of 569.73 g/mol, XLogP of 3.46, 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]-2-[[4-(4-methylphenyl)phenyl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one is sourced from PubChem (CID 46903103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).