5-[[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-2-[(4-pyridin-4-ylphenyl)methyl]-1,2,5-thiadiazepan-4-one

C28H36N6O5S — CID 46903005

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

5-[[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-2-[(4-pyridin-4-ylphenyl)methyl]-1,2,5-thiadiazepan-4-one (PubChem CID 46903005) has the molecular formula C28H36N6O5S and a molecular weight of 568.70 g/mol. Its IUPAC name is 5-[[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-2-[(4-pyridin-4-ylphenyl)methyl]-1,2,5-thiadiazepan-4-one.

Molecular Properties

• Compound Name: 5-[[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-2-[(4-pyridin-4-ylphenyl)methyl]-1,2,5-thiadiazepan-4-one
• PubChem CID: 46903005
• Molecular Formula: C28H36N6O5S
• Molecular Weight: 568.70 g/mol
• Exact Mass: 568.25
• IUPAC Name: 5-[[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-2-[(4-pyridin-4-ylphenyl)methyl]-1,2,5-thiadiazepan-4-one
• SMILES: CC(C)CC1C(=O)N(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccncc2)cc1
• InChI: InChI=1S/C28H36N6O5S/c1-21(2)17-26-28(35)32(19-25-20-33(31-30-25)12-9-27-38-14-15-39-27)13-16-40(36,37)34(26)18-22-3-5-23(6-4-22)24-7-10-29-11-8-24/h3-8,10-11,20-21,26-27H,9,12-19H2,1-2H3
• InChIKey: JRDSPJVCEAJVGJ-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 119.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.70
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 5-[[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-2-[(4-pyridin-4-ylphenyl)methyl]-1,2,5-thiadiazepan-4-one (CID 46903005) is 5-[[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-2-[(4-pyridin-4-ylphenyl)methyl]-1,2,5-thiadiazepan-4-one.

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

The canonical SMILES for 5-[[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-2-[(4-pyridin-4-ylphenyl)methyl]-1,2,5-thiadiazepan-4-one is CC(C)CC1C(=O)N(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccncc2)cc1.

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

The InChIKey is JRDSPJVCEAJVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O5S/c1-21(2)17-26-28(35)32(19-25-20-33(31-30-25)12-9-27-38-14-15-39-27)13-16-40(36,37)34(26)18-22-3-5-23(6-4-22)24-7-10-29-11-8-24/h3-8,10-11,20-21,26-27H,9,12-19H2,1-2H3.

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

5-[[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-2-[(4-pyridin-4-ylphenyl)methyl]-1,2,5-thiadiazepan-4-one has a molecular weight of 568.70 g/mol, XLogP of 2.69, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-2-[(4-pyridin-4-ylphenyl)methyl]-1,2,5-thiadiazepan-4-one is sourced from PubChem (CID 46903005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).