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

C18H14BrF2N5O2 — CID 70642681

IUPACN-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(4-fluorophenyl)propanamide
SMILESN/C(=N\c1ccc(F)c(Br)c1)c1nonc1NC(=O)CCc1ccc(F)cc1
InChIInChI=1S/C18H14BrF2N5O2/c19-13-9-12(6-7-14(13)21)23-17(22)16-18(26-28-25-16)24-15(27)8-3-10-1-4-11(20)5-2-10/h1-2,4-7,9H,3,8H2,(H2,22,23)(H,24,26,27)
InChIKeyIIWRYCJYRFVAHJ-UHFFFAOYSA-N
MW450.24 g/mol
LogP3.72
Rot. Bonds6

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

N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(4-fluorophenyl)propanamide (PubChem CID 70642681) has the molecular formula C18H14BrF2N5O2 and a molecular weight of 450.24 g/mol. Its IUPAC name is N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(4-fluorophenyl)propanamide.

Molecular Properties

Compound NameN-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(4-fluorophenyl)propanamide
PubChem CID70642681
Molecular FormulaC18H14BrF2N5O2
Molecular Weight450.24 g/mol
Exact Mass449.03
IUPAC NameN-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(4-fluorophenyl)propanamide
SMILESN/C(=N\c1ccc(F)c(Br)c1)c1nonc1NC(=O)CCc1ccc(F)cc1
InChIInChI=1S/C18H14BrF2N5O2/c19-13-9-12(6-7-14(13)21)23-17(22)16-18(26-28-25-16)24-15(27)8-3-10-1-4-11(20)5-2-10/h1-2,4-7,9H,3,8H2,(H2,22,23)(H,24,26,27)
InChIKeyIIWRYCJYRFVAHJ-UHFFFAOYSA-N
XLogP3.72
TPSA106.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.24
LogP ≤ 53.72
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]-2-methyl-3-phenylpropanamide
CID 70642561
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]-4-(morpholin-4-ylmethyl)benzamide
CID 70642648
N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]naphthalene-2-carboxamide
CID 134214846
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-[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-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-1-ethylpiperidine-3-carboxamide
CID 70642479
N'-(3-bromo-4-fluorophenyl)-4-[(3-cyanophenyl)methylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 89304848

Frequently Asked Questions

What is the IUPAC name of N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(4-fluorophenyl)propanamide?
The IUPAC name of N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(4-fluorophenyl)propanamide (CID 70642681) is N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(4-fluorophenyl)propanamide.
What is the SMILES notation for N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(4-fluorophenyl)propanamide?
The canonical SMILES for N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(4-fluorophenyl)propanamide is N/C(=N\c1ccc(F)c(Br)c1)c1nonc1NC(=O)CCc1ccc(F)cc1.
What is the InChIKey of N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(4-fluorophenyl)propanamide?
The InChIKey is IIWRYCJYRFVAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF2N5O2/c19-13-9-12(6-7-14(13)21)23-17(22)16-18(26-28-25-16)24-15(27)8-3-10-1-4-11(20)5-2-10/h1-2,4-7,9H,3,8H2,(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-(4-fluorophenyl)propanamide?
N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(4-fluorophenyl)propanamide has a molecular weight of 450.24 g/mol, XLogP of 3.72, 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-(4-fluorophenyl)propanamide is sourced from PubChem (CID 70642681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).