About N-[5-[[2-[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]amino]-2-methylphenyl]propanamide
N-[5-[[2-[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]amino]-2-methylphenyl]propanamide (PubChem CID 650373) has the molecular formula C26H25FN4O3S
and a molecular weight of 492.58 g/mol. Its IUPAC name is N-[5-[[2-[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]amino]-2-methylphenyl]propanamide.
Molecular Properties
| Compound Name | N-[5-[[2-[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]amino]-2-methylphenyl]propanamide |
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| PubChem CID | 650373 |
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| Molecular Formula | C26H25FN4O3S |
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| Molecular Weight | 492.58 g/mol |
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| Exact Mass | 492.16 |
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| IUPAC Name | N-[5-[[2-[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]amino]-2-methylphenyl]propanamide |
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| SMILES | CCC(=O)Nc1cc(NC(=O)CSc2ncc(-c3ccc(F)cc3)n2Cc2ccco2)ccc1C |
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| InChI | InChI=1S/C26H25FN4O3S/c1-3-24(32)30-22-13-20(11-6-17(22)2)29-25(33)16-35-26-28-14-23(18-7-9-19(27)10-8-18)31(26)15-21-5-4-12-34-21/h4-14H,3,15-16H2,1-2H3,(H,29,33)(H,30,32) |
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| InChIKey | KLLOSLZJSAZTJZ-UHFFFAOYSA-N |
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| XLogP | 5.72 |
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| TPSA | 89.16 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 492.58 |
| LogP ≤ 5 | 5.72 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het_thio_5_A(8)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[5-[[2-[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]amino]-2-methylphenyl]propanamide?
The IUPAC name of N-[5-[[2-[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]amino]-2-methylphenyl]propanamide (CID 650373) is N-[5-[[2-[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]amino]-2-methylphenyl]propanamide.
What is the SMILES notation for N-[5-[[2-[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]amino]-2-methylphenyl]propanamide?
The canonical SMILES for N-[5-[[2-[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]amino]-2-methylphenyl]propanamide is CCC(=O)Nc1cc(NC(=O)CSc2ncc(-c3ccc(F)cc3)n2Cc2ccco2)ccc1C.
What is the InChIKey of N-[5-[[2-[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]amino]-2-methylphenyl]propanamide?
The InChIKey is KLLOSLZJSAZTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O3S/c1-3-24(32)30-22-13-20(11-6-17(22)2)29-25(33)16-35-26-28-14-23(18-7-9-19(27)10-8-18)31(26)15-21-5-4-12-34-21/h4-14H,3,15-16H2,1-2H3,(H,29,33)(H,30,32).
What are the key properties of N-[5-[[2-[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]amino]-2-methylphenyl]propanamide?
N-[5-[[2-[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]amino]-2-methylphenyl]propanamide has a molecular weight of 492.58 g/mol, XLogP of 5.72, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[2-[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]amino]-2-methylphenyl]propanamide is sourced from PubChem (CID 650373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).