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

C29H32FN5O4S — CID 46902988

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

2-[[4-(4-fluorophenyl)phenyl]methyl]-5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one (PubChem CID 46902988) has the molecular formula C29H32FN5O4S and a molecular weight of 565.67 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)phenyl]methyl]-5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-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]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one
• PubChem CID: 46902988
• Molecular Formula: C29H32FN5O4S
• Molecular Weight: 565.67 g/mol
• Exact Mass: 565.22
• IUPAC Name: 2-[[4-(4-fluorophenyl)phenyl]methyl]-5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one
• SMILES: CC(C)CC1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(F)cc2)cc1
• InChI: InChI=1S/C29H32FN5O4S/c1-21(2)16-28-29(36)33(18-26-19-34(32-31-26)20-27-4-3-14-39-27)13-15-40(37,38)35(28)17-22-5-7-23(8-6-22)24-9-11-25(30)12-10-24/h3-12,14,19,21,28H,13,15-18,20H2,1-2H3
• InChIKey: SKVGQINBLJALSY-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 101.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.67
LogP ≤ 5	4.31
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]-3-(2-methylpropyl)-1,1-dioxo-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]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one (CID 46902988) is 2-[[4-(4-fluorophenyl)phenyl]methyl]-5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-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]-3-(2-methylpropyl)-1,1-dioxo-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]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one is CC(C)CC1C(=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]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one?

The InChIKey is SKVGQINBLJALSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O4S/c1-21(2)16-28-29(36)33(18-26-19-34(32-31-26)20-27-4-3-14-39-27)13-15-40(37,38)35(28)17-22-5-7-23(8-6-22)24-9-11-25(30)12-10-24/h3-12,14,19,21,28H,13,15-18,20H2,1-2H3.

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

2-[[4-(4-fluorophenyl)phenyl]methyl]-5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one has a molecular weight of 565.67 g/mol, XLogP of 4.31, 9 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]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one is sourced from PubChem (CID 46902988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).