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

C25H30ClN5O5S — CID 46903006

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

2-[[4-(4-chlorophenyl)phenyl]methyl]-5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-3-methyl-1,1-dioxo-1,2,5-thiadiazepan-4-one (PubChem CID 46903006) has the molecular formula C25H30ClN5O5S and a molecular weight of 548.07 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)phenyl]methyl]-5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-3-methyl-1,1-dioxo-1,2,5-thiadiazepan-4-one.

Molecular Properties

• Compound Name: 2-[[4-(4-chlorophenyl)phenyl]methyl]-5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-3-methyl-1,1-dioxo-1,2,5-thiadiazepan-4-one
• PubChem CID: 46903006
• Molecular Formula: C25H30ClN5O5S
• Molecular Weight: 548.07 g/mol
• Exact Mass: 547.17
• IUPAC Name: 2-[[4-(4-chlorophenyl)phenyl]methyl]-5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-3-methyl-1,1-dioxo-1,2,5-thiadiazepan-4-one
• SMILES: COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(Cl)cc4)cc3)C(C)C2=O)nn1
• InChI: InChI=1S/C25H30ClN5O5S/c1-19-25(32)29(16-24-17-30(28-27-24)11-13-36-18-35-2)12-14-37(33,34)31(19)15-20-3-5-21(6-4-20)22-7-9-23(26)10-8-22/h3-10,17,19H,11-16,18H2,1-2H3
• InChIKey: AHGNPSIROFBFPF-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 106.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.07
LogP ≤ 5	2.78
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-chlorophenyl)phenyl]methyl]-5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-3-methyl-1,1-dioxo-1,2,5-thiadiazepan-4-one?

The IUPAC name of 2-[[4-(4-chlorophenyl)phenyl]methyl]-5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-3-methyl-1,1-dioxo-1,2,5-thiadiazepan-4-one (CID 46903006) is 2-[[4-(4-chlorophenyl)phenyl]methyl]-5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-3-methyl-1,1-dioxo-1,2,5-thiadiazepan-4-one.

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

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

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

The InChIKey is AHGNPSIROFBFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O5S/c1-19-25(32)29(16-24-17-30(28-27-24)11-13-36-18-35-2)12-14-37(33,34)31(19)15-20-3-5-21(6-4-20)22-7-9-23(26)10-8-22/h3-10,17,19H,11-16,18H2,1-2H3.

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

2-[[4-(4-chlorophenyl)phenyl]methyl]-5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-3-methyl-1,1-dioxo-1,2,5-thiadiazepan-4-one has a molecular weight of 548.07 g/mol, XLogP of 2.78, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-chlorophenyl)phenyl]methyl]-5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-3-methyl-1,1-dioxo-1,2,5-thiadiazepan-4-one is sourced from PubChem (CID 46903006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).