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]-2-cyclohexylacetamide

C22H26BrFN8O4 — CID 146427731

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]-2-cyclohexylacetamide
SMILESN/C(=N\CCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)NC(=O)CC1CCCCC1
InChIInChI=1S/C22H26BrFN8O4/c23-15-12-14(7-8-16(15)24)32-20(31-35-22(32)34)18-19(30-36-29-18)26-9-4-10-27-21(25)28-17(33)11-13-5-2-1-3-6-13/h7-8,12-13H,1-6,9-11H2,(H,26,30)(H3,25,27,28,33)
InChIKeyZZJNFTMIPZALSJ-UHFFFAOYSA-N
MW565.40 g/mol
LogP2.98
Rot. Bonds9

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]-2-cyclohexylacetamide

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]-2-cyclohexylacetamide (PubChem CID 146427731) has the molecular formula C22H26BrFN8O4 and a molecular weight of 565.40 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]-2-cyclohexylacetamide.

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]-2-cyclohexylacetamide
PubChem CID146427731
Molecular FormulaC22H26BrFN8O4
Molecular Weight565.40 g/mol
Exact Mass564.12
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]-2-cyclohexylacetamide
SMILESN/C(=N\CCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)NC(=O)CC1CCCCC1
InChIInChI=1S/C22H26BrFN8O4/c23-15-12-14(7-8-16(15)24)32-20(31-35-22(32)34)18-19(30-36-29-18)26-9-4-10-27-21(25)28-17(33)11-13-5-2-1-3-6-13/h7-8,12-13H,1-6,9-11H2,(H,26,30)(H3,25,27,28,33)
InChIKeyZZJNFTMIPZALSJ-UHFFFAOYSA-N
XLogP2.98
TPSA166.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.40
LogP ≤ 52.98
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'}

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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]-2-cyclohexylacetamide?
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]-2-cyclohexylacetamide (CID 146427731) 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]-2-cyclohexylacetamide.
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]-2-cyclohexylacetamide?
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]-2-cyclohexylacetamide is N/C(=N\CCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)NC(=O)CC1CCCCC1.
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]-2-cyclohexylacetamide?
The InChIKey is ZZJNFTMIPZALSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrFN8O4/c23-15-12-14(7-8-16(15)24)32-20(31-35-22(32)34)18-19(30-36-29-18)26-9-4-10-27-21(25)28-17(33)11-13-5-2-1-3-6-13/h7-8,12-13H,1-6,9-11H2,(H,26,30)(H3,25,27,28,33).
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]-2-cyclohexylacetamide?
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]-2-cyclohexylacetamide has a molecular weight of 565.40 g/mol, XLogP of 2.98, 9 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]-2-cyclohexylacetamide is sourced from PubChem (CID 146427731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).