N-[N'-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-(4-fluorophenyl)acetamide

C22H19BrF2N8O4 — CID 146427718

IUPACN-[N'-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-(4-fluorophenyl)acetamide
SMILESN/C(=N\CCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)NC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C22H19BrF2N8O4/c23-15-11-14(6-7-16(15)25)33-20(32-36-22(33)35)18-19(31-37-30-18)27-8-1-9-28-21(26)29-17(34)10-12-2-4-13(24)5-3-12/h2-7,11H,1,8-10H2,(H,27,31)(H3,26,28,29,34)
InChIKeyZEDMFGYCJFZERE-UHFFFAOYSA-N
MW577.35 g/mol
LogP2.39
Rot. Bonds9

About N-[N'-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-(4-fluorophenyl)acetamide

N-[N'-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-(4-fluorophenyl)acetamide (PubChem CID 146427718) has the molecular formula C22H19BrF2N8O4 and a molecular weight of 577.35 g/mol. Its IUPAC name is N-[N'-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[N'-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-(4-fluorophenyl)acetamide
PubChem CID146427718
Molecular FormulaC22H19BrF2N8O4
Molecular Weight577.35 g/mol
Exact Mass576.07
IUPAC NameN-[N'-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-(4-fluorophenyl)acetamide
SMILESN/C(=N\CCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)NC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C22H19BrF2N8O4/c23-15-11-14(6-7-16(15)25)33-20(32-36-22(33)35)18-19(31-37-30-18)27-8-1-9-28-21(26)29-17(34)10-12-2-4-13(24)5-3-12/h2-7,11H,1,8-10H2,(H,27,31)(H3,26,28,29,34)
InChIKeyZEDMFGYCJFZERE-UHFFFAOYSA-N
XLogP2.39
TPSA166.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.35
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[N'-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[N'-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-(4-fluorophenyl)acetamide (CID 146427718) is N-[N'-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[N'-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[N'-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-(4-fluorophenyl)acetamide is N/C(=N\CCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)NC(=O)Cc1ccc(F)cc1.
What is the InChIKey of N-[N'-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-(4-fluorophenyl)acetamide?
The InChIKey is ZEDMFGYCJFZERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrF2N8O4/c23-15-11-14(6-7-16(15)25)33-20(32-36-22(33)35)18-19(31-37-30-18)27-8-1-9-28-21(26)29-17(34)10-12-2-4-13(24)5-3-12/h2-7,11H,1,8-10H2,(H,27,31)(H3,26,28,29,34).
What are the key properties of N-[N'-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-(4-fluorophenyl)acetamide?
N-[N'-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 577.35 g/mol, XLogP of 2.39, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 146427718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).