N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-4-(morpholin-4-ylmethyl)benzamide

C21H20BrFN6O3 — CID 70642648

About N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-4-(morpholin-4-ylmethyl)benzamide

N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-4-(morpholin-4-ylmethyl)benzamide (PubChem CID 70642648) has the molecular formula C21H20BrFN6O3 and a molecular weight of 503.33 g/mol. Its IUPAC name is N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-4-(morpholin-4-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-4-(morpholin-4-ylmethyl)benzamide
• PubChem CID: 70642648
• Molecular Formula: C21H20BrFN6O3
• Molecular Weight: 503.33 g/mol
• Exact Mass: 502.08
• IUPAC Name: N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-4-(morpholin-4-ylmethyl)benzamide
• SMILES: N/C(=N\c1ccc(F)c(Br)c1)c1nonc1NC(=O)c1ccc(CN2CCOCC2)cc1
• InChI: InChI=1S/C21H20BrFN6O3/c22-16-11-15(5-6-17(16)23)25-19(24)18-20(28-32-27-18)26-21(30)14-3-1-13(2-4-14)12-29-7-9-31-10-8-29/h1-6,11H,7-10,12H2,(H2,24,25)(H,26,28,30)
• InChIKey: PCHWOHYSQNGNLC-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 118.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.33
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-4-(morpholin-4-ylmethyl)benzamide?

The IUPAC name of N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-4-(morpholin-4-ylmethyl)benzamide (CID 70642648) is N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-4-(morpholin-4-ylmethyl)benzamide.

What is the SMILES notation for N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-4-(morpholin-4-ylmethyl)benzamide?

The canonical SMILES for N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-4-(morpholin-4-ylmethyl)benzamide is N/C(=N\c1ccc(F)c(Br)c1)c1nonc1NC(=O)c1ccc(CN2CCOCC2)cc1.

What is the InChIKey of N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-4-(morpholin-4-ylmethyl)benzamide?

The InChIKey is PCHWOHYSQNGNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrFN6O3/c22-16-11-15(5-6-17(16)23)25-19(24)18-20(28-32-27-18)26-21(30)14-3-1-13(2-4-14)12-29-7-9-31-10-8-29/h1-6,11H,7-10,12H2,(H2,24,25)(H,26,28,30).

What are the key properties of N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-4-(morpholin-4-ylmethyl)benzamide?

N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-4-(morpholin-4-ylmethyl)benzamide has a molecular weight of 503.33 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-4-(morpholin-4-ylmethyl)benzamide is sourced from PubChem (CID 70642648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).