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

C28H37N5O4S — CID 46902640

About 5-[[1-(furan-2-ylmethyl)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-(furan-2-ylmethyl)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 46902640) has the molecular formula C28H37N5O4S and a molecular weight of 539.70 g/mol. Its IUPAC name is 5-[[1-(furan-2-ylmethyl)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-(furan-2-ylmethyl)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: 46902640
• Molecular Formula: C28H37N5O4S
• Molecular Weight: 539.70 g/mol
• Exact Mass: 539.26
• IUPAC Name: 5-[[1-(furan-2-ylmethyl)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(Cc4ccco4)nn3)CCS2(=O)=O)cc1
• InChI: InChI=1S/C28H37N5O4S/c1-4-5-6-8-23-10-12-24(13-11-23)18-33-27(17-22(2)3)28(34)31(14-16-38(33,35)36)19-25-20-32(30-29-25)21-26-9-7-15-37-26/h6-13,15,20,22,27H,4-5,14,16-19,21H2,1-3H3/b8-6+
• InChIKey: MZWKBFRDBUWBCE-SOFGYWHQSA-N
• XLogP: 4.32
• TPSA: 101.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.70
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(furan-2-ylmethyl)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-(furan-2-ylmethyl)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 46902640) is 5-[[1-(furan-2-ylmethyl)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-(furan-2-ylmethyl)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-(furan-2-ylmethyl)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(Cc4ccco4)nn3)CCS2(=O)=O)cc1.

What is the InChIKey of 5-[[1-(furan-2-ylmethyl)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 MZWKBFRDBUWBCE-SOFGYWHQSA-N. The full InChI is InChI=1S/C28H37N5O4S/c1-4-5-6-8-23-10-12-24(13-11-23)18-33-27(17-22(2)3)28(34)31(14-16-38(33,35)36)19-25-20-32(30-29-25)21-26-9-7-15-37-26/h6-13,15,20,22,27H,4-5,14,16-19,21H2,1-3H3/b8-6+.

What are the key properties of 5-[[1-(furan-2-ylmethyl)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-(furan-2-ylmethyl)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 539.70 g/mol, XLogP of 4.32, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-(furan-2-ylmethyl)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 46902640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).