3-(4-fluorophenyl)-N-[3-(furan-2-ylmethoxy)propyl]-2-methylsulfanylimidazole-4-carboxamide

C19H20FN3O3S — CID 55491098

IUPAC3-(4-fluorophenyl)-N-[3-(furan-2-ylmethoxy)propyl]-2-methylsulfanylimidazole-4-carboxamide
SMILESCSc1ncc(C(=O)NCCCOCc2ccco2)n1-c1ccc(F)cc1
InChIInChI=1S/C19H20FN3O3S/c1-27-19-22-12-17(23(19)15-7-5-14(20)6-8-15)18(24)21-9-3-10-25-13-16-4-2-11-26-16/h2,4-8,11-12H,3,9-10,13H2,1H3,(H,21,24)
InChIKeyVUXXIDVJIRNUGL-UHFFFAOYSA-N
MW389.45 g/mol
LogP3.66
Rot. Bonds9

About 3-(4-fluorophenyl)-N-[3-(furan-2-ylmethoxy)propyl]-2-methylsulfanylimidazole-4-carboxamide

3-(4-fluorophenyl)-N-[3-(furan-2-ylmethoxy)propyl]-2-methylsulfanylimidazole-4-carboxamide (PubChem CID 55491098) has the molecular formula C19H20FN3O3S and a molecular weight of 389.45 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[3-(furan-2-ylmethoxy)propyl]-2-methylsulfanylimidazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[3-(furan-2-ylmethoxy)propyl]-2-methylsulfanylimidazole-4-carboxamide
PubChem CID55491098
Molecular FormulaC19H20FN3O3S
Molecular Weight389.45 g/mol
Exact Mass389.12
IUPAC Name3-(4-fluorophenyl)-N-[3-(furan-2-ylmethoxy)propyl]-2-methylsulfanylimidazole-4-carboxamide
SMILESCSc1ncc(C(=O)NCCCOCc2ccco2)n1-c1ccc(F)cc1
InChIInChI=1S/C19H20FN3O3S/c1-27-19-22-12-17(23(19)15-7-5-14(20)6-8-15)18(24)21-9-3-10-25-13-16-4-2-11-26-16/h2,4-8,11-12H,3,9-10,13H2,1H3,(H,21,24)
InChIKeyVUXXIDVJIRNUGL-UHFFFAOYSA-N
XLogP3.66
TPSA69.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[3-(furan-2-ylmethoxy)propyl]-2-methylsulfanylimidazole-4-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[3-(furan-2-ylmethoxy)propyl]-2-methylsulfanylimidazole-4-carboxamide (CID 55491098) is 3-(4-fluorophenyl)-N-[3-(furan-2-ylmethoxy)propyl]-2-methylsulfanylimidazole-4-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[3-(furan-2-ylmethoxy)propyl]-2-methylsulfanylimidazole-4-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[3-(furan-2-ylmethoxy)propyl]-2-methylsulfanylimidazole-4-carboxamide is CSc1ncc(C(=O)NCCCOCc2ccco2)n1-c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-N-[3-(furan-2-ylmethoxy)propyl]-2-methylsulfanylimidazole-4-carboxamide?
The InChIKey is VUXXIDVJIRNUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O3S/c1-27-19-22-12-17(23(19)15-7-5-14(20)6-8-15)18(24)21-9-3-10-25-13-16-4-2-11-26-16/h2,4-8,11-12H,3,9-10,13H2,1H3,(H,21,24).
What are the key properties of 3-(4-fluorophenyl)-N-[3-(furan-2-ylmethoxy)propyl]-2-methylsulfanylimidazole-4-carboxamide?
3-(4-fluorophenyl)-N-[3-(furan-2-ylmethoxy)propyl]-2-methylsulfanylimidazole-4-carboxamide has a molecular weight of 389.45 g/mol, XLogP of 3.66, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[3-(furan-2-ylmethoxy)propyl]-2-methylsulfanylimidazole-4-carboxamide is sourced from PubChem (CID 55491098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).