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

C28H34ClN5O5S — CID 46903015

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

2-[[4-(4-chlorophenyl)phenyl]methyl]-5-[[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one (PubChem CID 46903015) has the molecular formula C28H34ClN5O5S and a molecular weight of 588.13 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)phenyl]methyl]-5-[[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one.

Molecular Properties

• Compound Name: 2-[[4-(4-chlorophenyl)phenyl]methyl]-5-[[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one
• PubChem CID: 46903015
• Molecular Formula: C28H34ClN5O5S
• Molecular Weight: 588.13 g/mol
• Exact Mass: 587.20
• IUPAC Name: 2-[[4-(4-chlorophenyl)phenyl]methyl]-5-[[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one
• SMILES: CC(C)C1C(=O)N(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C28H34ClN5O5S/c1-20(2)27-28(35)32(18-25-19-33(31-30-25)12-11-26-38-14-15-39-26)13-16-40(36,37)34(27)17-21-3-5-22(6-4-21)23-7-9-24(29)10-8-23/h3-10,19-20,26-27H,11-18H2,1-2H3
• InChIKey: YYHGFBGPKNHOEE-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 106.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.13
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[4-(4-chlorophenyl)phenyl]methyl]-5-[[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one (CID 46903015) is 2-[[4-(4-chlorophenyl)phenyl]methyl]-5-[[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one.

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

The canonical SMILES for 2-[[4-(4-chlorophenyl)phenyl]methyl]-5-[[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one is CC(C)C1C(=O)N(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(Cl)cc2)cc1.

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

The InChIKey is YYHGFBGPKNHOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN5O5S/c1-20(2)27-28(35)32(18-25-19-33(31-30-25)12-11-26-38-14-15-39-26)13-16-40(36,37)34(27)17-21-3-5-22(6-4-21)23-7-9-24(29)10-8-23/h3-10,19-20,26-27H,11-18H2,1-2H3.

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

2-[[4-(4-chlorophenyl)phenyl]methyl]-5-[[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one has a molecular weight of 588.13 g/mol, XLogP of 3.56, 9 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-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one is sourced from PubChem (CID 46903015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).