N-[N'-[3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-cyclopropylacetamide

C18H22BrFN8O3 — CID 146427724

IUPACN-[N'-[3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-cyclopropylacetamide
SMILESN/C(=N\CCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO)NC(=O)CC1CC1
InChIInChI=1S/C18H22BrFN8O3/c19-12-9-11(4-5-13(12)20)24-17(26-30)15-16(28-31-27-15)22-6-1-7-23-18(21)25-14(29)8-10-2-3-10/h4-5,9-10,30H,1-3,6-8H2,(H,22,28)(H,24,26)(H3,21,23,25,29)
InChIKeyJHNMUIXNQCAERW-UHFFFAOYSA-N
MW497.33 g/mol
LogP2.06
Rot. Bonds9

About N-[N'-[3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-cyclopropylacetamide

N-[N'-[3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-cyclopropylacetamide (PubChem CID 146427724) has the molecular formula C18H22BrFN8O3 and a molecular weight of 497.33 g/mol. Its IUPAC name is N-[N'-[3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-cyclopropylacetamide.

Molecular Properties

Compound NameN-[N'-[3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-cyclopropylacetamide
PubChem CID146427724
Molecular FormulaC18H22BrFN8O3
Molecular Weight497.33 g/mol
Exact Mass496.10
IUPAC NameN-[N'-[3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-cyclopropylacetamide
SMILESN/C(=N\CCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO)NC(=O)CC1CC1
InChIInChI=1S/C18H22BrFN8O3/c19-12-9-11(4-5-13(12)20)24-17(26-30)15-16(28-31-27-15)22-6-1-7-23-18(21)25-14(29)8-10-2-3-10/h4-5,9-10,30H,1-3,6-8H2,(H,22,28)(H,24,26)(H3,21,23,25,29)
InChIKeyJHNMUIXNQCAERW-UHFFFAOYSA-N
XLogP2.06
TPSA163.05 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.33
LogP ≤ 52.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[N'-[3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-cyclopropylacetamide?
The IUPAC name of N-[N'-[3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-cyclopropylacetamide (CID 146427724) is N-[N'-[3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-cyclopropylacetamide.
What is the SMILES notation for N-[N'-[3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-cyclopropylacetamide?
The canonical SMILES for N-[N'-[3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-cyclopropylacetamide is N/C(=N\CCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO)NC(=O)CC1CC1.
What is the InChIKey of N-[N'-[3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-cyclopropylacetamide?
The InChIKey is JHNMUIXNQCAERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrFN8O3/c19-12-9-11(4-5-13(12)20)24-17(26-30)15-16(28-31-27-15)22-6-1-7-23-18(21)25-14(29)8-10-2-3-10/h4-5,9-10,30H,1-3,6-8H2,(H,22,28)(H,24,26)(H3,21,23,25,29).
What are the key properties of N-[N'-[3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-cyclopropylacetamide?
N-[N'-[3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-cyclopropylacetamide has a molecular weight of 497.33 g/mol, XLogP of 2.06, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-cyclopropylacetamide is sourced from PubChem (CID 146427724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).