2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-[1-(2-oxopiperidin-1-yl)propan-2-ylsulfanyl]amino]ethyl thiohypoiodite

C25H32IN5O4S2 — CID 142359466

About 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-[1-(2-oxopiperidin-1-yl)propan-2-ylsulfanyl]amino]ethyl thiohypoiodite

2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-[1-(2-oxopiperidin-1-yl)propan-2-ylsulfanyl]amino]ethyl thiohypoiodite (PubChem CID 142359466) has the molecular formula C25H32IN5O4S2 and a molecular weight of 657.60 g/mol. Its IUPAC name is 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-[1-(2-oxopiperidin-1-yl)propan-2-ylsulfanyl]amino]ethyl thiohypoiodite.

Molecular Properties

• Compound Name: 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-[1-(2-oxopiperidin-1-yl)propan-2-ylsulfanyl]amino]ethyl thiohypoiodite
• PubChem CID: 142359466
• Molecular Formula: C25H32IN5O4S2
• Molecular Weight: 657.60 g/mol
• Exact Mass: 657.09
• IUPAC Name: 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-[1-(2-oxopiperidin-1-yl)propan-2-ylsulfanyl]amino]ethyl thiohypoiodite
• SMILES: COc1cccc(OC)c1-n1c(-c2ccc(C)o2)nnc1N(CCSI)SC(C)CN1CCCCC1=O
• InChI: InChI=1S/C25H32IN5O4S2/c1-17-11-12-21(35-17)24-27-28-25(31(24)23-19(33-3)8-7-9-20(23)34-4)30(14-15-36-26)37-18(2)16-29-13-6-5-10-22(29)32/h7-9,11-12,18H,5-6,10,13-16H2,1-4H3
• InChIKey: BYRUANMWPWSKPI-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 85.86 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.60
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-[1-(2-oxopiperidin-1-yl)propan-2-ylsulfanyl]amino]ethyl thiohypoiodite?

The IUPAC name of 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-[1-(2-oxopiperidin-1-yl)propan-2-ylsulfanyl]amino]ethyl thiohypoiodite (CID 142359466) is 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-[1-(2-oxopiperidin-1-yl)propan-2-ylsulfanyl]amino]ethyl thiohypoiodite.

What is the SMILES notation for 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-[1-(2-oxopiperidin-1-yl)propan-2-ylsulfanyl]amino]ethyl thiohypoiodite?

The canonical SMILES for 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-[1-(2-oxopiperidin-1-yl)propan-2-ylsulfanyl]amino]ethyl thiohypoiodite is COc1cccc(OC)c1-n1c(-c2ccc(C)o2)nnc1N(CCSI)SC(C)CN1CCCCC1=O.

What is the InChIKey of 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-[1-(2-oxopiperidin-1-yl)propan-2-ylsulfanyl]amino]ethyl thiohypoiodite?

The InChIKey is BYRUANMWPWSKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32IN5O4S2/c1-17-11-12-21(35-17)24-27-28-25(31(24)23-19(33-3)8-7-9-20(23)34-4)30(14-15-36-26)37-18(2)16-29-13-6-5-10-22(29)32/h7-9,11-12,18H,5-6,10,13-16H2,1-4H3.

What are the key properties of 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-[1-(2-oxopiperidin-1-yl)propan-2-ylsulfanyl]amino]ethyl thiohypoiodite?

2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-[1-(2-oxopiperidin-1-yl)propan-2-ylsulfanyl]amino]ethyl thiohypoiodite has a molecular weight of 657.60 g/mol, XLogP of 5.79, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-[1-(2-oxopiperidin-1-yl)propan-2-ylsulfanyl]amino]ethyl thiohypoiodite is sourced from PubChem (CID 142359466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).