4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(furan-2-ylmethyl)benzamide

C23H19FN4O3S — CID 53082382

IUPAC4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(furan-2-ylmethyl)benzamide
SMILESO=C(CSc1nccn1-c1ccc(C(=O)NCc2ccco2)cc1)Nc1ccc(F)cc1
InChIInChI=1S/C23H19FN4O3S/c24-17-5-7-18(8-6-17)27-21(29)15-32-23-25-11-12-28(23)19-9-3-16(4-10-19)22(30)26-14-20-2-1-13-31-20/h1-13H,14-15H2,(H,26,30)(H,27,29)
InChIKeyNHUBVEDIINNTJZ-UHFFFAOYSA-N
MW450.50 g/mol
LogP4.27
Rot. Bonds8

About 4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(furan-2-ylmethyl)benzamide

4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(furan-2-ylmethyl)benzamide (PubChem CID 53082382) has the molecular formula C23H19FN4O3S and a molecular weight of 450.50 g/mol. Its IUPAC name is 4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(furan-2-ylmethyl)benzamide
PubChem CID53082382
Molecular FormulaC23H19FN4O3S
Molecular Weight450.50 g/mol
Exact Mass450.12
IUPAC Name4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(furan-2-ylmethyl)benzamide
SMILESO=C(CSc1nccn1-c1ccc(C(=O)NCc2ccco2)cc1)Nc1ccc(F)cc1
InChIInChI=1S/C23H19FN4O3S/c24-17-5-7-18(8-6-17)27-21(29)15-32-23-25-11-12-28(23)19-9-3-16(4-10-19)22(30)26-14-20-2-1-13-31-20/h1-13H,14-15H2,(H,26,30)(H,27,29)
InChIKeyNHUBVEDIINNTJZ-UHFFFAOYSA-N
XLogP4.27
TPSA89.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(furan-2-ylmethyl)-4-[2-[2-(2-methylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide
CID 53082366
4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-methylphenyl)methyl]benzamide
CID 53082274
3-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(furan-2-ylmethyl)benzamide
CID 50789243
4-[2-[2-(4-cyanoanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(2-fluorophenyl)methyl]benzamide
CID 53082300
4-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-fluorophenyl)methyl]benzamide
CID 53082289
3-[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(furan-2-ylmethyl)benzamide
CID 50789227
N-[(4-chlorophenyl)methyl]-4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide
CID 53043426
N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-methyl-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 24638833
N-benzyl-4-[2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide
CID 53082227
N-(4-acetylphenyl)-2-[1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylacetamide
CID 7151131
2-[1-(4-fluorophenyl)imidazol-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 4049491
3-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-N-(furan-2-ylmethyl)benzamide
CID 54834477

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(furan-2-ylmethyl)benzamide?
The IUPAC name of 4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(furan-2-ylmethyl)benzamide (CID 53082382) is 4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(furan-2-ylmethyl)benzamide.
What is the SMILES notation for 4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(furan-2-ylmethyl)benzamide?
The canonical SMILES for 4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(furan-2-ylmethyl)benzamide is O=C(CSc1nccn1-c1ccc(C(=O)NCc2ccco2)cc1)Nc1ccc(F)cc1.
What is the InChIKey of 4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(furan-2-ylmethyl)benzamide?
The InChIKey is NHUBVEDIINNTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O3S/c24-17-5-7-18(8-6-17)27-21(29)15-32-23-25-11-12-28(23)19-9-3-16(4-10-19)22(30)26-14-20-2-1-13-31-20/h1-13H,14-15H2,(H,26,30)(H,27,29).
What are the key properties of 4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(furan-2-ylmethyl)benzamide?
4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(furan-2-ylmethyl)benzamide has a molecular weight of 450.50 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 53082382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).