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]cyclohexanecarboxamide

C21H24BrFN8O4 — CID 146427659

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]cyclohexanecarboxamide
SMILESN/C(=N\CCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)NC(=O)C1CCCCC1
InChIInChI=1S/C21H24BrFN8O4/c22-14-11-13(7-8-15(14)23)31-18(30-34-21(31)33)16-17(29-35-28-16)25-9-4-10-26-20(24)27-19(32)12-5-2-1-3-6-12/h7-8,11-12H,1-6,9-10H2,(H,25,29)(H3,24,26,27,32)
InChIKeyKYZSASYCFQTVMJ-UHFFFAOYSA-N
MW551.38 g/mol
LogP2.59
Rot. Bonds8

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]cyclohexanecarboxamide

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]cyclohexanecarboxamide (PubChem CID 146427659) has the molecular formula C21H24BrFN8O4 and a molecular weight of 551.38 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]cyclohexanecarboxamide.

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]cyclohexanecarboxamide
PubChem CID146427659
Molecular FormulaC21H24BrFN8O4
Molecular Weight551.38 g/mol
Exact Mass550.11
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]cyclohexanecarboxamide
SMILESN/C(=N\CCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)NC(=O)C1CCCCC1
InChIInChI=1S/C21H24BrFN8O4/c22-14-11-13(7-8-15(14)23)31-18(30-34-21(31)33)16-17(29-35-28-16)25-9-4-10-26-20(24)27-19(32)12-5-2-1-3-6-12/h7-8,11-12H,1-6,9-10H2,(H,25,29)(H3,24,26,27,32)
InChIKeyKYZSASYCFQTVMJ-UHFFFAOYSA-N
XLogP2.59
TPSA166.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.38
LogP ≤ 52.59
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'}

Analyze 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]cyclohexanecarboxamide with MolForge

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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]cyclohexanecarboxamide?
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]cyclohexanecarboxamide (CID 146427659) 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]cyclohexanecarboxamide.
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]cyclohexanecarboxamide?
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]cyclohexanecarboxamide is N/C(=N\CCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)NC(=O)C1CCCCC1.
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]cyclohexanecarboxamide?
The InChIKey is KYZSASYCFQTVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrFN8O4/c22-14-11-13(7-8-15(14)23)31-18(30-34-21(31)33)16-17(29-35-28-16)25-9-4-10-26-20(24)27-19(32)12-5-2-1-3-6-12/h7-8,11-12H,1-6,9-10H2,(H,25,29)(H3,24,26,27,32).
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]cyclohexanecarboxamide?
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]cyclohexanecarboxamide has a molecular weight of 551.38 g/mol, XLogP of 2.59, 8 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]cyclohexanecarboxamide is sourced from PubChem (CID 146427659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).