[4-[3-[[amino-(cyclohexanecarbonylamino)methylidene]amino]propylamino]-1,2,5-oxadiazole-3-carboximidoyl]-(3-bromo-4-fluorophenyl)carbamic acid

C21H26BrFN8O4 — CID 146427660

About [4-[3-[[amino-(cyclohexanecarbonylamino)methylidene]amino]propylamino]-1,2,5-oxadiazole-3-carboximidoyl]-(3-bromo-4-fluorophenyl)carbamic acid

[4-[3-[[amino-(cyclohexanecarbonylamino)methylidene]amino]propylamino]-1,2,5-oxadiazole-3-carboximidoyl]-(3-bromo-4-fluorophenyl)carbamic acid (PubChem CID 146427660) has the molecular formula C21H26BrFN8O4 and a molecular weight of 553.39 g/mol. Its IUPAC name is [4-[3-[[amino-(cyclohexanecarbonylamino)methylidene]amino]propylamino]-1,2,5-oxadiazole-3-carboximidoyl]-(3-bromo-4-fluorophenyl)carbamic acid.

Molecular Properties

• Compound Name: [4-[3-[[amino-(cyclohexanecarbonylamino)methylidene]amino]propylamino]-1,2,5-oxadiazole-3-carboximidoyl]-(3-bromo-4-fluorophenyl)carbamic acid
• PubChem CID: 146427660
• Molecular Formula: C21H26BrFN8O4
• Molecular Weight: 553.39 g/mol
• Exact Mass: 552.12
• IUPAC Name: [4-[3-[[amino-(cyclohexanecarbonylamino)methylidene]amino]propylamino]-1,2,5-oxadiazole-3-carboximidoyl]-(3-bromo-4-fluorophenyl)carbamic acid
• SMILES: [H]/N=C(\c1nonc1NCCC/N=C(\N)NC(=O)C1CCCCC1)N(C(=O)O)c1ccc(F)c(Br)c1
• InChI: InChI=1S/C21H26BrFN8O4/c22-14-11-13(7-8-15(14)23)31(21(33)34)17(24)16-18(30-35-29-16)26-9-4-10-27-20(25)28-19(32)12-5-2-1-3-6-12/h7-8,11-12,24H,1-6,9-10H2,(H,26,30)(H,33,34)(H3,25,27,28,32)/b24-17+
• InChIKey: ZGLLFNVZIOPVMX-JJIBRWJFSA-N
• XLogP: 3.29
• TPSA: 182.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.39
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of [4-[3-[[amino-(cyclohexanecarbonylamino)methylidene]amino]propylamino]-1,2,5-oxadiazole-3-carboximidoyl]-(3-bromo-4-fluorophenyl)carbamic acid?

The IUPAC name of [4-[3-[[amino-(cyclohexanecarbonylamino)methylidene]amino]propylamino]-1,2,5-oxadiazole-3-carboximidoyl]-(3-bromo-4-fluorophenyl)carbamic acid (CID 146427660) is [4-[3-[[amino-(cyclohexanecarbonylamino)methylidene]amino]propylamino]-1,2,5-oxadiazole-3-carboximidoyl]-(3-bromo-4-fluorophenyl)carbamic acid.

What is the SMILES notation for [4-[3-[[amino-(cyclohexanecarbonylamino)methylidene]amino]propylamino]-1,2,5-oxadiazole-3-carboximidoyl]-(3-bromo-4-fluorophenyl)carbamic acid?

The canonical SMILES for [4-[3-[[amino-(cyclohexanecarbonylamino)methylidene]amino]propylamino]-1,2,5-oxadiazole-3-carboximidoyl]-(3-bromo-4-fluorophenyl)carbamic acid is [H]/N=C(\c1nonc1NCCC/N=C(\N)NC(=O)C1CCCCC1)N(C(=O)O)c1ccc(F)c(Br)c1.

What is the InChIKey of [4-[3-[[amino-(cyclohexanecarbonylamino)methylidene]amino]propylamino]-1,2,5-oxadiazole-3-carboximidoyl]-(3-bromo-4-fluorophenyl)carbamic acid?

The InChIKey is ZGLLFNVZIOPVMX-JJIBRWJFSA-N. The full InChI is InChI=1S/C21H26BrFN8O4/c22-14-11-13(7-8-15(14)23)31(21(33)34)17(24)16-18(30-35-29-16)26-9-4-10-27-20(25)28-19(32)12-5-2-1-3-6-12/h7-8,11-12,24H,1-6,9-10H2,(H,26,30)(H,33,34)(H3,25,27,28,32)/b24-17+.

What are the key properties of [4-[3-[[amino-(cyclohexanecarbonylamino)methylidene]amino]propylamino]-1,2,5-oxadiazole-3-carboximidoyl]-(3-bromo-4-fluorophenyl)carbamic acid?

[4-[3-[[amino-(cyclohexanecarbonylamino)methylidene]amino]propylamino]-1,2,5-oxadiazole-3-carboximidoyl]-(3-bromo-4-fluorophenyl)carbamic acid has a molecular weight of 553.39 g/mol, XLogP of 3.29, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[[amino-(cyclohexanecarbonylamino)methylidene]amino]propylamino]-1,2,5-oxadiazole-3-carboximidoyl]-(3-bromo-4-fluorophenyl)carbamic acid is sourced from PubChem (CID 146427660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).