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

C27H35N5O4S — CID 46902635

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

5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-1,1-dioxo-2-[[4-[(E)-pent-1-enyl]phenyl]methyl]-3-propan-2-yl-1,2,5-thiadiazepan-4-one (PubChem CID 46902635) has the molecular formula C27H35N5O4S and a molecular weight of 525.68 g/mol. Its IUPAC name is 5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-1,1-dioxo-2-[[4-[(E)-pent-1-enyl]phenyl]methyl]-3-propan-2-yl-1,2,5-thiadiazepan-4-one.

Molecular Properties

• Compound Name: 5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-1,1-dioxo-2-[[4-[(E)-pent-1-enyl]phenyl]methyl]-3-propan-2-yl-1,2,5-thiadiazepan-4-one
• PubChem CID: 46902635
• Molecular Formula: C27H35N5O4S
• Molecular Weight: 525.68 g/mol
• Exact Mass: 525.24
• IUPAC Name: 5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-1,1-dioxo-2-[[4-[(E)-pent-1-enyl]phenyl]methyl]-3-propan-2-yl-1,2,5-thiadiazepan-4-one
• SMILES: CCC/C=C/c1ccc(CN2C(C(C)C)C(=O)N(Cc3cn(Cc4ccco4)nn3)CCS2(=O)=O)cc1
• InChI: InChI=1S/C27H35N5O4S/c1-4-5-6-8-22-10-12-23(13-11-22)17-32-26(21(2)3)27(33)30(14-16-37(32,34)35)18-24-19-31(29-28-24)20-25-9-7-15-36-25/h6-13,15,19,21,26H,4-5,14,16-18,20H2,1-3H3/b8-6+
• InChIKey: HUIYJWCSDDKPCN-SOFGYWHQSA-N
• XLogP: 3.93
• TPSA: 101.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.68
LogP ≤ 5	3.93
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]-1,1-dioxo-2-[[4-[(E)-pent-1-enyl]phenyl]methyl]-3-propan-2-yl-1,2,5-thiadiazepan-4-one?

The IUPAC name of 5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-1,1-dioxo-2-[[4-[(E)-pent-1-enyl]phenyl]methyl]-3-propan-2-yl-1,2,5-thiadiazepan-4-one (CID 46902635) is 5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-1,1-dioxo-2-[[4-[(E)-pent-1-enyl]phenyl]methyl]-3-propan-2-yl-1,2,5-thiadiazepan-4-one.

What is the SMILES notation for 5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-1,1-dioxo-2-[[4-[(E)-pent-1-enyl]phenyl]methyl]-3-propan-2-yl-1,2,5-thiadiazepan-4-one?

The canonical SMILES for 5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-1,1-dioxo-2-[[4-[(E)-pent-1-enyl]phenyl]methyl]-3-propan-2-yl-1,2,5-thiadiazepan-4-one is CCC/C=C/c1ccc(CN2C(C(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]-1,1-dioxo-2-[[4-[(E)-pent-1-enyl]phenyl]methyl]-3-propan-2-yl-1,2,5-thiadiazepan-4-one?

The InChIKey is HUIYJWCSDDKPCN-SOFGYWHQSA-N. The full InChI is InChI=1S/C27H35N5O4S/c1-4-5-6-8-22-10-12-23(13-11-22)17-32-26(21(2)3)27(33)30(14-16-37(32,34)35)18-24-19-31(29-28-24)20-25-9-7-15-36-25/h6-13,15,19,21,26H,4-5,14,16-18,20H2,1-3H3/b8-6+.

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

5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-1,1-dioxo-2-[[4-[(E)-pent-1-enyl]phenyl]methyl]-3-propan-2-yl-1,2,5-thiadiazepan-4-one has a molecular weight of 525.68 g/mol, XLogP of 3.93, 10 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]-1,1-dioxo-2-[[4-[(E)-pent-1-enyl]phenyl]methyl]-3-propan-2-yl-1,2,5-thiadiazepan-4-one is sourced from PubChem (CID 46902635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).