N-(N'-benzylcarbamimidoyl)-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

C19H17FN4O2 — CID 71450033

IUPACN-(N'-benzylcarbamimidoyl)-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccc(F)cc2)c1C(=O)N/C(N)=N/Cc1ccccc1
InChIInChI=1S/C19H17FN4O2/c1-12-16(17(24-26-12)14-7-9-15(20)10-8-14)18(25)23-19(21)22-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H3,21,22,23,25)
InChIKeyNJEXHRUCZHWPTA-UHFFFAOYSA-N
MW352.37 g/mol
LogP3.03
Rot. Bonds4

About N-(N'-benzylcarbamimidoyl)-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

N-(N'-benzylcarbamimidoyl)-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 71450033) has the molecular formula C19H17FN4O2 and a molecular weight of 352.37 g/mol. Its IUPAC name is N-(N'-benzylcarbamimidoyl)-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(N'-benzylcarbamimidoyl)-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID71450033
Molecular FormulaC19H17FN4O2
Molecular Weight352.37 g/mol
Exact Mass352.13
IUPAC NameN-(N'-benzylcarbamimidoyl)-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccc(F)cc2)c1C(=O)N/C(N)=N/Cc1ccccc1
InChIInChI=1S/C19H17FN4O2/c1-12-16(17(24-26-12)14-7-9-15(20)10-8-14)18(25)23-19(21)22-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H3,21,22,23,25)
InChIKeyNJEXHRUCZHWPTA-UHFFFAOYSA-N
XLogP3.03
TPSA93.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(N'-benzylcarbamimidoyl)-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-(N'-benzylcarbamimidoyl)-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (CID 71450033) is N-(N'-benzylcarbamimidoyl)-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-(N'-benzylcarbamimidoyl)-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-(N'-benzylcarbamimidoyl)-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccc(F)cc2)c1C(=O)N/C(N)=N/Cc1ccccc1.
What is the InChIKey of N-(N'-benzylcarbamimidoyl)-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is NJEXHRUCZHWPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O2/c1-12-16(17(24-26-12)14-7-9-15(20)10-8-14)18(25)23-19(21)22-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H3,21,22,23,25).
What are the key properties of N-(N'-benzylcarbamimidoyl)-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
N-(N'-benzylcarbamimidoyl)-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 352.37 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(N'-benzylcarbamimidoyl)-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 71450033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).