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

C19H17BrFN5O2 — CID 70642561

IUPACN-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-methyl-3-phenylpropanamide
SMILESCC(Cc1ccccc1)C(=O)Nc1nonc1/C(N)=N/c1ccc(F)c(Br)c1
InChIInChI=1S/C19H17BrFN5O2/c1-11(9-12-5-3-2-4-6-12)19(27)24-18-16(25-28-26-18)17(22)23-13-7-8-15(21)14(20)10-13/h2-8,10-11H,9H2,1H3,(H2,22,23)(H,24,26,27)
InChIKeyJIOQIIRPPHUUSW-UHFFFAOYSA-N
MW446.28 g/mol
LogP3.83
Rot. Bonds6

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

N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-methyl-3-phenylpropanamide (PubChem CID 70642561) has the molecular formula C19H17BrFN5O2 and a molecular weight of 446.28 g/mol. Its IUPAC name is N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-methyl-3-phenylpropanamide.

Molecular Properties

Compound NameN-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-methyl-3-phenylpropanamide
PubChem CID70642561
Molecular FormulaC19H17BrFN5O2
Molecular Weight446.28 g/mol
Exact Mass445.05
IUPAC NameN-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-methyl-3-phenylpropanamide
SMILESCC(Cc1ccccc1)C(=O)Nc1nonc1/C(N)=N/c1ccc(F)c(Br)c1
InChIInChI=1S/C19H17BrFN5O2/c1-11(9-12-5-3-2-4-6-12)19(27)24-18-16(25-28-26-18)17(22)23-13-7-8-15(21)14(20)10-13/h2-8,10-11H,9H2,1H3,(H2,22,23)(H,24,26,27)
InChIKeyJIOQIIRPPHUUSW-UHFFFAOYSA-N
XLogP3.83
TPSA106.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.28
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]-2-(3-methoxyphenoxy)acetamide
CID 122643140
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-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-4-(morpholin-4-ylmethyl)benzamide
CID 70642648
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-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-1-ethylpiperidine-3-carboxamide
CID 70642479
2-[[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2-hydroxypropyl)acetamide
CID 129260852
N'-(3-bromo-4-fluorophenyl)-4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 137419586
N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-piperidin-4-yl-1,3-thiazole-4-carboxamide
CID 70642645
N'-(3-bromo-4-fluorophenyl)-4-[[3-[2-(sulfamoylamino)ethyl]cyclohexyl]methylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 156675046
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-oxopropylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide
CID 137223064

Frequently Asked Questions

What is the IUPAC name of N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-methyl-3-phenylpropanamide?
The IUPAC name of N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-methyl-3-phenylpropanamide (CID 70642561) is N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-methyl-3-phenylpropanamide.
What is the SMILES notation for N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-methyl-3-phenylpropanamide?
The canonical SMILES for N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-methyl-3-phenylpropanamide is CC(Cc1ccccc1)C(=O)Nc1nonc1/C(N)=N/c1ccc(F)c(Br)c1.
What is the InChIKey of N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-methyl-3-phenylpropanamide?
The InChIKey is JIOQIIRPPHUUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrFN5O2/c1-11(9-12-5-3-2-4-6-12)19(27)24-18-16(25-28-26-18)17(22)23-13-7-8-15(21)14(20)10-13/h2-8,10-11H,9H2,1H3,(H2,22,23)(H,24,26,27).
What are the key properties of N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-methyl-3-phenylpropanamide?
N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-methyl-3-phenylpropanamide has a molecular weight of 446.28 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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-methyl-3-phenylpropanamide is sourced from PubChem (CID 70642561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).