5-[[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-2-[[4-[(E)-pent-1-enyl]phenyl]methyl]-1,2,5-thiadiazepan-4-one

C28H41N5O5S — CID 46902643

About 5-[[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-2-[[4-[(E)-pent-1-enyl]phenyl]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-[(E)-pent-1-enyl]phenyl]methyl]-1,2,5-thiadiazepan-4-one (PubChem CID 46902643) has the molecular formula C28H41N5O5S and a molecular weight of 559.73 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-[(E)-pent-1-enyl]phenyl]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-[(E)-pent-1-enyl]phenyl]methyl]-1,2,5-thiadiazepan-4-one
• PubChem CID: 46902643
• Molecular Formula: C28H41N5O5S
• Molecular Weight: 559.73 g/mol
• Exact Mass: 559.28
• IUPAC Name: 5-[[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-2-[[4-[(E)-pent-1-enyl]phenyl]methyl]-1,2,5-thiadiazepan-4-one
• SMILES: CCC/C=C/c1ccc(CN2C(CC(C)C)C(=O)N(Cc3cn(CCC4OCCO4)nn3)CCS2(=O)=O)cc1
• InChI: InChI=1S/C28H41N5O5S/c1-4-5-6-7-23-8-10-24(11-9-23)19-33-26(18-22(2)3)28(34)31(14-17-39(33,35)36)20-25-21-32(30-29-25)13-12-27-37-15-16-38-27/h6-11,21-22,26-27H,4-5,12-20H2,1-3H3/b7-6+
• InChIKey: MZHAFMWWJWOJLW-VOTSOKGWSA-N
• XLogP: 3.44
• TPSA: 106.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.73
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[(E)-pent-1-enyl]phenyl]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-[(E)-pent-1-enyl]phenyl]methyl]-1,2,5-thiadiazepan-4-one (CID 46902643) is 5-[[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-2-[[4-[(E)-pent-1-enyl]phenyl]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-[(E)-pent-1-enyl]phenyl]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-[(E)-pent-1-enyl]phenyl]methyl]-1,2,5-thiadiazepan-4-one is CCC/C=C/c1ccc(CN2C(CC(C)C)C(=O)N(Cc3cn(CCC4OCCO4)nn3)CCS2(=O)=O)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-[(E)-pent-1-enyl]phenyl]methyl]-1,2,5-thiadiazepan-4-one?

The InChIKey is MZHAFMWWJWOJLW-VOTSOKGWSA-N. The full InChI is InChI=1S/C28H41N5O5S/c1-4-5-6-7-23-8-10-24(11-9-23)19-33-26(18-22(2)3)28(34)31(14-17-39(33,35)36)20-25-21-32(30-29-25)13-12-27-37-15-16-38-27/h6-11,21-22,26-27H,4-5,12-20H2,1-3H3/b7-6+.

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-[(E)-pent-1-enyl]phenyl]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-[(E)-pent-1-enyl]phenyl]methyl]-1,2,5-thiadiazepan-4-one has a molecular weight of 559.73 g/mol, XLogP of 3.44, 12 rotatable bonds, 0 hydrogen bond donors, and 8 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-[(E)-pent-1-enyl]phenyl]methyl]-1,2,5-thiadiazepan-4-one is sourced from PubChem (CID 46902643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).