5-[[1-[2-(1,3-dioxan-2-yl)ethyl]triazol-4-yl]methyl]-2-[[4-(6-fluoro-3-pyridinyl)phenyl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one

C28H35FN6O5S — CID 46902659

About 5-[[1-[2-(1,3-dioxan-2-yl)ethyl]triazol-4-yl]methyl]-2-[[4-(6-fluoro-3-pyridinyl)phenyl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one

5-[[1-[2-(1,3-dioxan-2-yl)ethyl]triazol-4-yl]methyl]-2-[[4-(6-fluoro-3-pyridinyl)phenyl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one (PubChem CID 46902659) has the molecular formula C28H35FN6O5S and a molecular weight of 586.69 g/mol. Its IUPAC name is 5-[[1-[2-(1,3-dioxan-2-yl)ethyl]triazol-4-yl]methyl]-2-[[4-(6-fluoro-3-pyridinyl)phenyl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one.

Molecular Properties

• Compound Name: 5-[[1-[2-(1,3-dioxan-2-yl)ethyl]triazol-4-yl]methyl]-2-[[4-(6-fluoro-3-pyridinyl)phenyl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one
• PubChem CID: 46902659
• Molecular Formula: C28H35FN6O5S
• Molecular Weight: 586.69 g/mol
• Exact Mass: 586.24
• IUPAC Name: 5-[[1-[2-(1,3-dioxan-2-yl)ethyl]triazol-4-yl]methyl]-2-[[4-(6-fluoro-3-pyridinyl)phenyl]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(F)nc2)cc1
• InChI: InChI=1S/C28H35FN6O5S/c1-20(2)27-28(36)33(18-24-19-34(32-31-24)11-10-26-39-13-3-14-40-26)12-15-41(37,38)35(27)17-21-4-6-22(7-5-21)23-8-9-25(29)30-16-23/h4-9,16,19-20,26-27H,3,10-15,17-18H2,1-2H3
• InChIKey: JFTSKSNZLKJEIM-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 119.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.69
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[2-(1,3-dioxan-2-yl)ethyl]triazol-4-yl]methyl]-2-[[4-(6-fluoro-3-pyridinyl)phenyl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one?

The IUPAC name of 5-[[1-[2-(1,3-dioxan-2-yl)ethyl]triazol-4-yl]methyl]-2-[[4-(6-fluoro-3-pyridinyl)phenyl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one (CID 46902659) is 5-[[1-[2-(1,3-dioxan-2-yl)ethyl]triazol-4-yl]methyl]-2-[[4-(6-fluoro-3-pyridinyl)phenyl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one.

What is the SMILES notation for 5-[[1-[2-(1,3-dioxan-2-yl)ethyl]triazol-4-yl]methyl]-2-[[4-(6-fluoro-3-pyridinyl)phenyl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one?

The canonical SMILES for 5-[[1-[2-(1,3-dioxan-2-yl)ethyl]triazol-4-yl]methyl]-2-[[4-(6-fluoro-3-pyridinyl)phenyl]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(F)nc2)cc1.

What is the InChIKey of 5-[[1-[2-(1,3-dioxan-2-yl)ethyl]triazol-4-yl]methyl]-2-[[4-(6-fluoro-3-pyridinyl)phenyl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one?

The InChIKey is JFTSKSNZLKJEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN6O5S/c1-20(2)27-28(36)33(18-24-19-34(32-31-24)11-10-26-39-13-3-14-40-26)12-15-41(37,38)35(27)17-21-4-6-22(7-5-21)23-8-9-25(29)30-16-23/h4-9,16,19-20,26-27H,3,10-15,17-18H2,1-2H3.

What are the key properties of 5-[[1-[2-(1,3-dioxan-2-yl)ethyl]triazol-4-yl]methyl]-2-[[4-(6-fluoro-3-pyridinyl)phenyl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one?

5-[[1-[2-(1,3-dioxan-2-yl)ethyl]triazol-4-yl]methyl]-2-[[4-(6-fluoro-3-pyridinyl)phenyl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one has a molecular weight of 586.69 g/mol, XLogP of 2.83, 9 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-dioxan-2-yl)ethyl]triazol-4-yl]methyl]-2-[[4-(6-fluoro-3-pyridinyl)phenyl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one is sourced from PubChem (CID 46902659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).