3-[[[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-N-propan-2-ylazetidine-1-carboxamide

C17H21BrFN7O2 — CID 174194195

About 3-[[[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-N-propan-2-ylazetidine-1-carboxamide

3-[[[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-N-propan-2-ylazetidine-1-carboxamide (PubChem CID 174194195) has the molecular formula C17H21BrFN7O2 and a molecular weight of 454.30 g/mol. Its IUPAC name is 3-[[[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-N-propan-2-ylazetidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-[[[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-N-propan-2-ylazetidine-1-carboxamide
• PubChem CID: 174194195
• Molecular Formula: C17H21BrFN7O2
• Molecular Weight: 454.30 g/mol
• Exact Mass: 453.09
• IUPAC Name: 3-[[[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-N-propan-2-ylazetidine-1-carboxamide
• SMILES: CC(C)NC(=O)N1CC(CNc2nonc2/C(N)=N/c2ccc(F)c(Br)c2)C1
• InChI: InChI=1S/C17H21BrFN7O2/c1-9(2)22-17(27)26-7-10(8-26)6-21-16-14(24-28-25-16)15(20)23-11-3-4-13(19)12(18)5-11/h3-5,9-10H,6-8H2,1-2H3,(H2,20,23)(H,21,25)(H,22,27)
• InChIKey: XRTUBOILDUDNEU-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 121.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.30
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 3-[[[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-N-propan-2-ylazetidine-1-carboxamide?

The IUPAC name of 3-[[[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-N-propan-2-ylazetidine-1-carboxamide (CID 174194195) is 3-[[[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-N-propan-2-ylazetidine-1-carboxamide.

What is the SMILES notation for 3-[[[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-N-propan-2-ylazetidine-1-carboxamide?

The canonical SMILES for 3-[[[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-N-propan-2-ylazetidine-1-carboxamide is CC(C)NC(=O)N1CC(CNc2nonc2/C(N)=N/c2ccc(F)c(Br)c2)C1.

What is the InChIKey of 3-[[[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-N-propan-2-ylazetidine-1-carboxamide?

The InChIKey is XRTUBOILDUDNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrFN7O2/c1-9(2)22-17(27)26-7-10(8-26)6-21-16-14(24-28-25-16)15(20)23-11-3-4-13(19)12(18)5-11/h3-5,9-10H,6-8H2,1-2H3,(H2,20,23)(H,21,25)(H,22,27).

What are the key properties of 3-[[[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-N-propan-2-ylazetidine-1-carboxamide?

3-[[[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-N-propan-2-ylazetidine-1-carboxamide has a molecular weight of 454.30 g/mol, XLogP of 2.47, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-N-propan-2-ylazetidine-1-carboxamide is sourced from PubChem (CID 174194195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).