About N-[1-(hydroxymethyl)cyclohexyl]-6-isocyano-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
N-[1-(hydroxymethyl)cyclohexyl]-6-isocyano-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide (PubChem CID 176610678) has the molecular formula C23H25N3O4S
and a molecular weight of 439.54 g/mol. Its IUPAC name is N-[1-(hydroxymethyl)cyclohexyl]-6-isocyano-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide.
Molecular Properties
| Compound Name | N-[1-(hydroxymethyl)cyclohexyl]-6-isocyano-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide |
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| PubChem CID | 176610678 |
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| Molecular Formula | C23H25N3O4S |
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| Molecular Weight | 439.54 g/mol |
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| Exact Mass | 439.16 |
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| IUPAC Name | N-[1-(hydroxymethyl)cyclohexyl]-6-isocyano-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide |
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| SMILES | [C-]#[N+]c1cc2oc(C)c(C(=O)NC3(CO)CCCCC3)c2cc1OCc1scnc1C |
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| InChI | InChI=1S/C23H25N3O4S/c1-14-20(31-13-25-14)11-29-19-9-16-18(10-17(19)24-3)30-15(2)21(16)22(28)26-23(12-27)7-5-4-6-8-23/h9-10,13,27H,4-8,11-12H2,1-2H3,(H,26,28) |
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| InChIKey | ILMLIFOOZUHJPH-UHFFFAOYSA-N |
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| XLogP | 5.06 |
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| TPSA | 88.95 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 439.54 |
| LogP ≤ 5 | 5.06 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[1-(hydroxymethyl)cyclohexyl]-6-isocyano-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide?
The IUPAC name of N-[1-(hydroxymethyl)cyclohexyl]-6-isocyano-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide (CID 176610678) is N-[1-(hydroxymethyl)cyclohexyl]-6-isocyano-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide.
What is the SMILES notation for N-[1-(hydroxymethyl)cyclohexyl]-6-isocyano-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide?
The canonical SMILES for N-[1-(hydroxymethyl)cyclohexyl]-6-isocyano-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide is [C-]#[N+]c1cc2oc(C)c(C(=O)NC3(CO)CCCCC3)c2cc1OCc1scnc1C.
What is the InChIKey of N-[1-(hydroxymethyl)cyclohexyl]-6-isocyano-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide?
The InChIKey is ILMLIFOOZUHJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-14-20(31-13-25-14)11-29-19-9-16-18(10-17(19)24-3)30-15(2)21(16)22(28)26-23(12-27)7-5-4-6-8-23/h9-10,13,27H,4-8,11-12H2,1-2H3,(H,26,28).
What are the key properties of N-[1-(hydroxymethyl)cyclohexyl]-6-isocyano-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide?
N-[1-(hydroxymethyl)cyclohexyl]-6-isocyano-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide has a molecular weight of 439.54 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(hydroxymethyl)cyclohexyl]-6-isocyano-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 176610678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).