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

C17H20BrFN8O3 — CID 146427736

IUPACN-[N'-[3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclopropanecarboxamide
SMILESN/C(=N\CCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO)NC(=O)C1CC1
InChIInChI=1S/C17H20BrFN8O3/c18-11-8-10(4-5-12(11)19)23-15(25-29)13-14(27-30-26-13)21-6-1-7-22-17(20)24-16(28)9-2-3-9/h4-5,8-9,29H,1-3,6-7H2,(H,21,27)(H,23,25)(H3,20,22,24,28)
InChIKeyBHKLBVCVMBQMNW-UHFFFAOYSA-N
MW483.30 g/mol
LogP1.67
Rot. Bonds8

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

N-[N'-[3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclopropanecarboxamide (PubChem CID 146427736) has the molecular formula C17H20BrFN8O3 and a molecular weight of 483.30 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]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[N'-[3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclopropanecarboxamide
PubChem CID146427736
Molecular FormulaC17H20BrFN8O3
Molecular Weight483.30 g/mol
Exact Mass482.08
IUPAC NameN-[N'-[3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclopropanecarboxamide
SMILESN/C(=N\CCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO)NC(=O)C1CC1
InChIInChI=1S/C17H20BrFN8O3/c18-11-8-10(4-5-12(11)19)23-15(25-29)13-14(27-30-26-13)21-6-1-7-22-17(20)24-16(28)9-2-3-9/h4-5,8-9,29H,1-3,6-7H2,(H,21,27)(H,23,25)(H3,20,22,24,28)
InChIKeyBHKLBVCVMBQMNW-UHFFFAOYSA-N
XLogP1.67
TPSA163.05 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.30
LogP ≤ 51.67
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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Related Compounds

N-[N'-[3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide
CID 146427677
4-[3-[[amino-[(1-cyclopentyl-2-hydroxypropan-2-yl)amino]methylidene]amino]propylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 170343376
4-[2-[[amino-(sulfamoylamino)methylidene]amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137419404
N-[N'-[3-[[4-[N'-(3-bromo-4-methylphenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-(4-fluorophenyl)acetamide
CID 160631855
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide;urea
CID 145364839
4-[2-[[amino-(propan-2-ylsulfonylamino)methylidene]amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137419399
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[3-[hydroxy(dimethyl)silyl]propylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 142330513
4-(2-aminooxyethylamino)-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137298210
N'-(3-bromo-4-fluorophenyl)-4-[3-[(cyclopropylsulfonimidoyl)amino]propylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 154975733
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(2-sulfamoylcyclohexyl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 160770200
N-[N'-[3-[[4-[N'-(3-bromo-4-methylphenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-(4-methoxyphenyl)acetamide
CID 160631857
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(3-methylsulfanylpropylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 145042282

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]cyclopropanecarboxamide?
The IUPAC name of N-[N'-[3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclopropanecarboxamide (CID 146427736) is N-[N'-[3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclopropanecarboxamide.
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]cyclopropanecarboxamide?
The canonical SMILES for N-[N'-[3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclopropanecarboxamide is N/C(=N\CCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO)NC(=O)C1CC1.
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]cyclopropanecarboxamide?
The InChIKey is BHKLBVCVMBQMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrFN8O3/c18-11-8-10(4-5-12(11)19)23-15(25-29)13-14(27-30-26-13)21-6-1-7-22-17(20)24-16(28)9-2-3-9/h4-5,8-9,29H,1-3,6-7H2,(H,21,27)(H,23,25)(H3,20,22,24,28).
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]cyclopropanecarboxamide?
N-[N'-[3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclopropanecarboxamide has a molecular weight of 483.30 g/mol, XLogP of 1.67, 8 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]cyclopropanecarboxamide is sourced from PubChem (CID 146427736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).