N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-(3-methoxyphenoxy)acetamide

C18H15BrFN5O4 — CID 122643140

IUPACN-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-(3-methoxyphenoxy)acetamide
SMILESCOc1cccc(OCC(=O)Nc2nonc2/C(N)=N/c2ccc(F)c(Br)c2)c1
InChIInChI=1S/C18H15BrFN5O4/c1-27-11-3-2-4-12(8-11)28-9-15(26)23-18-16(24-29-25-18)17(21)22-10-5-6-14(20)13(19)7-10/h2-8H,9H2,1H3,(H2,21,22)(H,23,25,26)
InChIKeyAHVKJNOGOJRTSA-UHFFFAOYSA-N
MW464.25 g/mol
LogP3.03
Rot. Bonds7

About N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-(3-methoxyphenoxy)acetamide

N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-(3-methoxyphenoxy)acetamide (PubChem CID 122643140) has the molecular formula C18H15BrFN5O4 and a molecular weight of 464.25 g/mol. Its IUPAC name is N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-(3-methoxyphenoxy)acetamide.

Molecular Properties

Compound NameN-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-(3-methoxyphenoxy)acetamide
PubChem CID122643140
Molecular FormulaC18H15BrFN5O4
Molecular Weight464.25 g/mol
Exact Mass463.03
IUPAC NameN-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-(3-methoxyphenoxy)acetamide
SMILESCOc1cccc(OCC(=O)Nc2nonc2/C(N)=N/c2ccc(F)c(Br)c2)c1
InChIInChI=1S/C18H15BrFN5O4/c1-27-11-3-2-4-12(8-11)28-9-15(26)23-18-16(24-29-25-18)17(21)22-10-5-6-14(20)13(19)7-10/h2-8H,9H2,1H3,(H2,21,22)(H,23,25,26)
InChIKeyAHVKJNOGOJRTSA-UHFFFAOYSA-N
XLogP3.03
TPSA124.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.25
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(3-methylphenyl)propanamide
CID 70642619
N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(4-fluorophenyl)propanamide
CID 70642681
N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-4-phenylbenzamide
CID 70642311
N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-cyanobenzamide
CID 70642305
N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-1-benzothiophene-2-carboxamide
CID 70642674
N'-(3-bromo-4-fluorophenyl)-4-[2-(methanesulfonamido)ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 66615469
N'-(3-bromo-4-fluorophenyl)-4-[(3-cyanophenyl)methylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 89304848
N'-(3-bromo-4-fluorophenyl)-4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 137419586
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[(3-methoxyphenoxy)methyl]-1,2,5-oxadiazole-3-carboximidamide
CID 135581877
3-[[[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-N-propan-2-ylazetidine-1-carboxamide
CID 174194195
N-(5-chloro-2-fluorophenyl)-2-(3-methoxyphenoxy)acetamide
CID 112779285
N-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-methylbenzamide
CID 136931691

Frequently Asked Questions

What is the IUPAC name of N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-(3-methoxyphenoxy)acetamide?
The IUPAC name of N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-(3-methoxyphenoxy)acetamide (CID 122643140) is N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-(3-methoxyphenoxy)acetamide.
What is the SMILES notation for N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-(3-methoxyphenoxy)acetamide?
The canonical SMILES for N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-(3-methoxyphenoxy)acetamide is COc1cccc(OCC(=O)Nc2nonc2/C(N)=N/c2ccc(F)c(Br)c2)c1.
What is the InChIKey of N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-(3-methoxyphenoxy)acetamide?
The InChIKey is AHVKJNOGOJRTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrFN5O4/c1-27-11-3-2-4-12(8-11)28-9-15(26)23-18-16(24-29-25-18)17(21)22-10-5-6-14(20)13(19)7-10/h2-8H,9H2,1H3,(H2,21,22)(H,23,25,26).
What are the key properties of N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-(3-methoxyphenoxy)acetamide?
N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-(3-methoxyphenoxy)acetamide has a molecular weight of 464.25 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-(3-methoxyphenoxy)acetamide is sourced from PubChem (CID 122643140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).