N-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-methylbenzamide

C17H13BrFN5O3 — CID 136931691

IUPACN-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)c1
InChIInChI=1S/C17H13BrFN5O3/c1-9-3-2-4-10(7-9)17(25)21-16-14(23-27-24-16)15(22-26)20-11-5-6-13(19)12(18)8-11/h2-8,26H,1H3,(H,20,22)(H,21,24,25)
InChIKeyADNKICRDWOZAGA-UHFFFAOYSA-N
MW434.23 g/mol
LogP3.59
Rot. Bonds4

About N-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-methylbenzamide

N-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-methylbenzamide (PubChem CID 136931691) has the molecular formula C17H13BrFN5O3 and a molecular weight of 434.23 g/mol. Its IUPAC name is N-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-methylbenzamide
PubChem CID136931691
Molecular FormulaC17H13BrFN5O3
Molecular Weight434.23 g/mol
Exact Mass433.02
IUPAC NameN-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)c1
InChIInChI=1S/C17H13BrFN5O3/c1-9-3-2-4-10(7-9)17(25)21-16-14(23-27-24-16)15(22-26)20-11-5-6-13(19)12(18)8-11/h2-8,26H,1H3,(H,20,22)(H,21,24,25)
InChIKeyADNKICRDWOZAGA-UHFFFAOYSA-N
XLogP3.59
TPSA112.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.23
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]naphthalene-2-carboxamide
CID 134214846
2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl-methylphosphinic acid
CID 137298183
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(2E)-2-hydroxyiminoethyl]amino]-1,2,5-oxadiazole-3-carboximidamide
CID 137298193
N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-4-phenylbenzamide
CID 70642311
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-oxopropylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide
CID 137223064
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[3-[hydroxy(dimethyl)silyl]propylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 142330513
N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(3-methylphenyl)propanamide
CID 70642619
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide;urea
CID 145364839
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 137194234
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(4-hydroxycyclohexyl)amino]-1,2,5-oxadiazole-3-carboximidamide
CID 137462278
N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-cyanobenzamide
CID 70642305
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(4-oxopentoxy)-1,2,5-oxadiazole-3-carboximidamide
CID 158061534

Frequently Asked Questions

What is the IUPAC name of N-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-methylbenzamide?
The IUPAC name of N-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-methylbenzamide (CID 136931691) is N-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-methylbenzamide.
What is the SMILES notation for N-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-methylbenzamide?
The canonical SMILES for N-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)c1.
What is the InChIKey of N-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-methylbenzamide?
The InChIKey is ADNKICRDWOZAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFN5O3/c1-9-3-2-4-10(7-9)17(25)21-16-14(23-27-24-16)15(22-26)20-11-5-6-13(19)12(18)8-11/h2-8,26H,1H3,(H,20,22)(H,21,24,25).
What are the key properties of N-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-methylbenzamide?
N-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-methylbenzamide has a molecular weight of 434.23 g/mol, XLogP of 3.59, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-methylbenzamide is sourced from PubChem (CID 136931691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).