N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[5-(2-morpholin-4-ylethyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide

C19H26BrFN8O5S — CID 155516619

About N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[5-(2-morpholin-4-ylethyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[5-(2-morpholin-4-ylethyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 155516619) has the molecular formula C19H26BrFN8O5S and a molecular weight of 577.44 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[5-(2-morpholin-4-ylethyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

• Compound Name: N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[5-(2-morpholin-4-ylethyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
• PubChem CID: 155516619
• Molecular Formula: C19H26BrFN8O5S
• Molecular Weight: 577.44 g/mol
• Exact Mass: 576.09
• IUPAC Name: N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[5-(2-morpholin-4-ylethyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
• SMILES: O=S1(=O)N(CCNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)CCN1CCN1CCOCC1
• InChI: InChI=1S/C19H26BrFN8O5S/c20-15-13-14(1-2-16(15)21)23-19(24-30)17-18(26-34-25-17)22-3-4-28-7-8-29(35(28,31)32)6-5-27-9-11-33-12-10-27/h1-2,13,30H,3-12H2,(H,22,26)(H,23,24)
• InChIKey: WFLHTSBRAXUAJW-UHFFFAOYSA-N
• XLogP: 0.63
• TPSA: 148.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.44
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[5-(2-morpholin-4-ylethyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?

The IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[5-(2-morpholin-4-ylethyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide (CID 155516619) is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[5-(2-morpholin-4-ylethyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide.

What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[5-(2-morpholin-4-ylethyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?

The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[5-(2-morpholin-4-ylethyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide is O=S1(=O)N(CCNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)CCN1CCN1CCOCC1.

What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[5-(2-morpholin-4-ylethyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?

The InChIKey is WFLHTSBRAXUAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrFN8O5S/c20-15-13-14(1-2-16(15)21)23-19(24-30)17-18(26-34-25-17)22-3-4-28-7-8-29(35(28,31)32)6-5-27-9-11-33-12-10-27/h1-2,13,30H,3-12H2,(H,22,26)(H,23,24).

What are the key properties of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[5-(2-morpholin-4-ylethyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[5-(2-morpholin-4-ylethyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 577.44 g/mol, XLogP of 0.63, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[5-(2-morpholin-4-ylethyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 155516619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).