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

C26H26FN5O4S — CID 46902980

About 2-[[4-(4-fluorophenyl)phenyl]methyl]-5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-3-methyl-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-methyl-1,1-dioxo-1,2,5-thiadiazepan-4-one (PubChem CID 46902980) has the molecular formula C26H26FN5O4S and a molecular weight of 523.59 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)phenyl]methyl]-5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-3-methyl-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-methyl-1,1-dioxo-1,2,5-thiadiazepan-4-one
• PubChem CID: 46902980
• Molecular Formula: C26H26FN5O4S
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.17
• IUPAC Name: 2-[[4-(4-fluorophenyl)phenyl]methyl]-5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-3-methyl-1,1-dioxo-1,2,5-thiadiazepan-4-one
• SMILES: CC1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(F)cc2)cc1
• InChI: InChI=1S/C26H26FN5O4S/c1-19-26(33)30(16-24-17-31(29-28-24)18-25-3-2-13-36-25)12-14-37(34,35)32(19)15-20-4-6-21(7-5-20)22-8-10-23(27)11-9-22/h2-11,13,17,19H,12,14-16,18H2,1H3
• InChIKey: KMOONWZPPCYZCL-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 101.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	3.29
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-methyl-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-methyl-1,1-dioxo-1,2,5-thiadiazepan-4-one (CID 46902980) is 2-[[4-(4-fluorophenyl)phenyl]methyl]-5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-3-methyl-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-methyl-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-methyl-1,1-dioxo-1,2,5-thiadiazepan-4-one is 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-methyl-1,1-dioxo-1,2,5-thiadiazepan-4-one?

The InChIKey is KMOONWZPPCYZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O4S/c1-19-26(33)30(16-24-17-31(29-28-24)18-25-3-2-13-36-25)12-14-37(34,35)32(19)15-20-4-6-21(7-5-20)22-8-10-23(27)11-9-22/h2-11,13,17,19H,12,14-16,18H2,1H3.

What are the key properties of 2-[[4-(4-fluorophenyl)phenyl]methyl]-5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-3-methyl-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-methyl-1,1-dioxo-1,2,5-thiadiazepan-4-one has a molecular weight of 523.59 g/mol, XLogP of 3.29, 7 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-methyl-1,1-dioxo-1,2,5-thiadiazepan-4-one is sourced from PubChem (CID 46902980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).