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

C18H18BrFN8O4 — CID 146427726

IUPACN-[N'-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclobutanecarboxamide
SMILESN/C(=N\CCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)NC(=O)C1CCC1
InChIInChI=1S/C18H18BrFN8O4/c19-11-8-10(4-5-12(11)20)28-15(27-31-18(28)30)13-14(26-32-25-13)22-6-7-23-17(21)24-16(29)9-2-1-3-9/h4-5,8-9H,1-3,6-7H2,(H,22,26)(H3,21,23,24,29)
InChIKeyYIOAZPOJICCESA-UHFFFAOYSA-N
MW509.30 g/mol
LogP1.42
Rot. Bonds7

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

N-[N'-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclobutanecarboxamide (PubChem CID 146427726) has the molecular formula C18H18BrFN8O4 and a molecular weight of 509.30 g/mol. Its IUPAC name is N-[N'-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[N'-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclobutanecarboxamide
PubChem CID146427726
Molecular FormulaC18H18BrFN8O4
Molecular Weight509.30 g/mol
Exact Mass508.06
IUPAC NameN-[N'-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclobutanecarboxamide
SMILESN/C(=N\CCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)NC(=O)C1CCC1
InChIInChI=1S/C18H18BrFN8O4/c19-11-8-10(4-5-12(11)20)28-15(27-31-18(28)30)13-14(26-32-25-13)22-6-7-23-17(21)24-16(29)9-2-1-3-9/h4-5,8-9H,1-3,6-7H2,(H,22,26)(H3,21,23,24,29)
InChIKeyYIOAZPOJICCESA-UHFFFAOYSA-N
XLogP1.42
TPSA166.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.30
LogP ≤ 51.42
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'-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclobutanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[N'-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclobutanecarboxamide?
The IUPAC name of N-[N'-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclobutanecarboxamide (CID 146427726) is N-[N'-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[N'-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclobutanecarboxamide?
The canonical SMILES for N-[N'-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclobutanecarboxamide is N/C(=N\CCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)NC(=O)C1CCC1.
What is the InChIKey of N-[N'-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclobutanecarboxamide?
The InChIKey is YIOAZPOJICCESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrFN8O4/c19-11-8-10(4-5-12(11)20)28-15(27-31-18(28)30)13-14(26-32-25-13)22-6-7-23-17(21)24-16(29)9-2-1-3-9/h4-5,8-9H,1-3,6-7H2,(H,22,26)(H3,21,23,24,29).
What are the key properties of N-[N'-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclobutanecarboxamide?
N-[N'-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclobutanecarboxamide has a molecular weight of 509.30 g/mol, XLogP of 1.42, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclobutanecarboxamide is sourced from PubChem (CID 146427726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).