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-cyclopropylacetamide

C19H20BrFN8O4 — CID 146427723

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-cyclopropylacetamide
SMILESN/C(=N\CCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)NC(=O)CC1CC1
InChIInChI=1S/C19H20BrFN8O4/c20-12-9-11(4-5-13(12)21)29-17(28-32-19(29)31)15-16(27-33-26-15)23-6-1-7-24-18(22)25-14(30)8-10-2-3-10/h4-5,9-10H,1-3,6-8H2,(H,23,27)(H3,22,24,25,30)
InChIKeyHODHSMWSXREBOI-UHFFFAOYSA-N
MW523.32 g/mol
LogP1.81
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-cyclopropylacetamide

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-cyclopropylacetamide (PubChem CID 146427723) has the molecular formula C19H20BrFN8O4 and a molecular weight of 523.32 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-cyclopropylacetamide.

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-cyclopropylacetamide
PubChem CID146427723
Molecular FormulaC19H20BrFN8O4
Molecular Weight523.32 g/mol
Exact Mass522.08
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-cyclopropylacetamide
SMILESN/C(=N\CCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)NC(=O)CC1CC1
InChIInChI=1S/C19H20BrFN8O4/c20-12-9-11(4-5-13(12)21)29-17(28-32-19(29)31)15-16(27-33-26-15)23-6-1-7-24-18(22)25-14(30)8-10-2-3-10/h4-5,9-10H,1-3,6-8H2,(H,23,27)(H3,22,24,25,30)
InChIKeyHODHSMWSXREBOI-UHFFFAOYSA-N
XLogP1.81
TPSA166.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.32
LogP ≤ 51.81
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-cyclopropylacetamide?
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-cyclopropylacetamide (CID 146427723) 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-cyclopropylacetamide.
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-cyclopropylacetamide?
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-cyclopropylacetamide is N/C(=N\CCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)NC(=O)CC1CC1.
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-cyclopropylacetamide?
The InChIKey is HODHSMWSXREBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrFN8O4/c20-12-9-11(4-5-13(12)21)29-17(28-32-19(29)31)15-16(27-33-26-15)23-6-1-7-24-18(22)25-14(30)8-10-2-3-10/h4-5,9-10H,1-3,6-8H2,(H,23,27)(H3,22,24,25,30).
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-cyclopropylacetamide?
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-cyclopropylacetamide has a molecular weight of 523.32 g/mol, XLogP of 1.81, 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-cyclopropylacetamide is sourced from PubChem (CID 146427723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).