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

C29H35Cl2N5O5S — CID 46903142

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

2-[[4-(3,4-dichlorophenyl)phenyl]methyl]-5-[[1-[2-(1,3-dioxan-2-yl)ethyl]triazol-4-yl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one (PubChem CID 46903142) has the molecular formula C29H35Cl2N5O5S and a molecular weight of 636.60 g/mol. Its IUPAC name is 2-[[4-(3,4-dichlorophenyl)phenyl]methyl]-5-[[1-[2-(1,3-dioxan-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-(3,4-dichlorophenyl)phenyl]methyl]-5-[[1-[2-(1,3-dioxan-2-yl)ethyl]triazol-4-yl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one
• PubChem CID: 46903142
• Molecular Formula: C29H35Cl2N5O5S
• Molecular Weight: 636.60 g/mol
• Exact Mass: 635.17
• IUPAC Name: 2-[[4-(3,4-dichlorophenyl)phenyl]methyl]-5-[[1-[2-(1,3-dioxan-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(CCC3OCCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(Cl)c(Cl)c2)cc1
• InChI: InChI=1S/C29H35Cl2N5O5S/c1-20(2)28-29(37)34(18-24-19-35(33-32-24)11-10-27-40-13-3-14-41-27)12-15-42(38,39)36(28)17-21-4-6-22(7-5-21)23-8-9-25(30)26(31)16-23/h4-9,16,19-20,27-28H,3,10-15,17-18H2,1-2H3
• InChIKey: PGIPNPHERMCVFU-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 106.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.60
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,4-dichlorophenyl)phenyl]methyl]-5-[[1-[2-(1,3-dioxan-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-(3,4-dichlorophenyl)phenyl]methyl]-5-[[1-[2-(1,3-dioxan-2-yl)ethyl]triazol-4-yl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one (CID 46903142) is 2-[[4-(3,4-dichlorophenyl)phenyl]methyl]-5-[[1-[2-(1,3-dioxan-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-(3,4-dichlorophenyl)phenyl]methyl]-5-[[1-[2-(1,3-dioxan-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-(3,4-dichlorophenyl)phenyl]methyl]-5-[[1-[2-(1,3-dioxan-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(CCC3OCCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(Cl)c(Cl)c2)cc1.

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

The InChIKey is PGIPNPHERMCVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35Cl2N5O5S/c1-20(2)28-29(37)34(18-24-19-35(33-32-24)11-10-27-40-13-3-14-41-27)12-15-42(38,39)36(28)17-21-4-6-22(7-5-21)23-8-9-25(30)26(31)16-23/h4-9,16,19-20,27-28H,3,10-15,17-18H2,1-2H3.

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

2-[[4-(3,4-dichlorophenyl)phenyl]methyl]-5-[[1-[2-(1,3-dioxan-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 636.60 g/mol, XLogP of 4.60, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(3,4-dichlorophenyl)phenyl]methyl]-5-[[1-[2-(1,3-dioxan-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 46903142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).