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

C19H17BrFN5O2 — CID 70642619

IUPACN-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(3-methylphenyl)propanamide
SMILESCc1cccc(CCC(=O)Nc2nonc2/C(N)=N/c2ccc(F)c(Br)c2)c1
InChIInChI=1S/C19H17BrFN5O2/c1-11-3-2-4-12(9-11)5-8-16(27)24-19-17(25-28-26-19)18(22)23-13-6-7-15(21)14(20)10-13/h2-4,6-7,9-10H,5,8H2,1H3,(H2,22,23)(H,24,26,27)
InChIKeyMINPMLKNZOIBQC-UHFFFAOYSA-N
MW446.28 g/mol
LogP3.89
Rot. Bonds6

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

N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(3-methylphenyl)propanamide (PubChem CID 70642619) 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]-3-(3-methylphenyl)propanamide.

Molecular Properties

Compound NameN-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(3-methylphenyl)propanamide
PubChem CID70642619
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]-3-(3-methylphenyl)propanamide
SMILESCc1cccc(CCC(=O)Nc2nonc2/C(N)=N/c2ccc(F)c(Br)c2)c1
InChIInChI=1S/C19H17BrFN5O2/c1-11-3-2-4-12(9-11)5-8-16(27)24-19-17(25-28-26-19)18(22)23-13-6-7-15(21)14(20)10-13/h2-4,6-7,9-10H,5,8H2,1H3,(H2,22,23)(H,24,26,27)
InChIKeyMINPMLKNZOIBQC-UHFFFAOYSA-N
XLogP3.89
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 ≤ 53.89
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'}

Analyze N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(3-methylphenyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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]-2-(3-methoxyphenoxy)acetamide
CID 122643140
N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-methyl-3-phenylpropanamide
CID 70642561
N-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-methylbenzamide
CID 136931691
N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]naphthalene-2-carboxamide
CID 134214846
N'-(3-bromo-4-fluorophenyl)-4-[(3-cyanophenyl)methylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 89304848
N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-cyanobenzamide
CID 70642305
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
N-(2-bromo-5-methylphenyl)-3-(3-methylphenyl)propanamide
CID 82706258
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-(2,6-difluorophenyl)-3-(3-methylphenyl)propanamide
CID 51277484

Frequently Asked Questions

What is the IUPAC name of N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(3-methylphenyl)propanamide?
The IUPAC name of N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(3-methylphenyl)propanamide (CID 70642619) is N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(3-methylphenyl)propanamide.
What is the SMILES notation for N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(3-methylphenyl)propanamide?
The canonical SMILES for N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(3-methylphenyl)propanamide is Cc1cccc(CCC(=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]-3-(3-methylphenyl)propanamide?
The InChIKey is MINPMLKNZOIBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrFN5O2/c1-11-3-2-4-12(9-11)5-8-16(27)24-19-17(25-28-26-19)18(22)23-13-6-7-15(21)14(20)10-13/h2-4,6-7,9-10H,5,8H2,1H3,(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]-3-(3-methylphenyl)propanamide?
N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(3-methylphenyl)propanamide has a molecular weight of 446.28 g/mol, XLogP of 3.89, 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]-3-(3-methylphenyl)propanamide is sourced from PubChem (CID 70642619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).