2-[[4-(4-fluorophenyl)phenyl]methyl]-5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one

C28H30FN5O4S — CID 46902984

About 2-[[4-(4-fluorophenyl)phenyl]methyl]-5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one

2-[[4-(4-fluorophenyl)phenyl]methyl]-5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one (PubChem CID 46902984) has the molecular formula C28H30FN5O4S and a molecular weight of 551.64 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)phenyl]methyl]-5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one.

Molecular Properties

• Compound Name: 2-[[4-(4-fluorophenyl)phenyl]methyl]-5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one
• PubChem CID: 46902984
• Molecular Formula: C28H30FN5O4S
• Molecular Weight: 551.64 g/mol
• Exact Mass: 551.20
• IUPAC Name: 2-[[4-(4-fluorophenyl)phenyl]methyl]-5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one
• SMILES: CC(C)C1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(F)cc2)cc1
• InChI: InChI=1S/C28H30FN5O4S/c1-20(2)27-28(35)32(17-25-18-33(31-30-25)19-26-4-3-14-38-26)13-15-39(36,37)34(27)16-21-5-7-22(8-6-21)23-9-11-24(29)12-10-23/h3-12,14,18,20,27H,13,15-17,19H2,1-2H3
• InChIKey: AJXXMZKFJCZGSL-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 101.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.64
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[4-(4-fluorophenyl)phenyl]methyl]-5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one (CID 46902984) is 2-[[4-(4-fluorophenyl)phenyl]methyl]-5-[[1-(furan-2-ylmethyl)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-fluorophenyl)phenyl]methyl]-5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one?

The canonical SMILES for 2-[[4-(4-fluorophenyl)phenyl]methyl]-5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one is CC(C)C1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(F)cc2)cc1.

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

The InChIKey is AJXXMZKFJCZGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O4S/c1-20(2)27-28(35)32(17-25-18-33(31-30-25)19-26-4-3-14-38-26)13-15-39(36,37)34(27)16-21-5-7-22(8-6-21)23-9-11-24(29)12-10-23/h3-12,14,18,20,27H,13,15-17,19H2,1-2H3.

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

2-[[4-(4-fluorophenyl)phenyl]methyl]-5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one has a molecular weight of 551.64 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-fluorophenyl)phenyl]methyl]-5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one is sourced from PubChem (CID 46902984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).