About 4-[[5-[[N-[(3-fluorophenyl)methyl]-4-[5-(thiomorpholine-4-carbonyl)furan-2-yl]anilino]methyl]imidazol-1-yl]methyl]benzonitrile
4-[[5-[[N-[(3-fluorophenyl)methyl]-4-[5-(thiomorpholine-4-carbonyl)furan-2-yl]anilino]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 90709079) has the molecular formula C34H30FN5O2S
and a molecular weight of 591.71 g/mol. Its IUPAC name is 4-[[5-[[N-[(3-fluorophenyl)methyl]-4-[5-(thiomorpholine-4-carbonyl)furan-2-yl]anilino]methyl]imidazol-1-yl]methyl]benzonitrile.
Molecular Properties
| Compound Name | 4-[[5-[[N-[(3-fluorophenyl)methyl]-4-[5-(thiomorpholine-4-carbonyl)furan-2-yl]anilino]methyl]imidazol-1-yl]methyl]benzonitrile |
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| PubChem CID | 90709079 |
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| Molecular Formula | C34H30FN5O2S |
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| Molecular Weight | 591.71 g/mol |
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| Exact Mass | 591.21 |
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| IUPAC Name | 4-[[5-[[N-[(3-fluorophenyl)methyl]-4-[5-(thiomorpholine-4-carbonyl)furan-2-yl]anilino]methyl]imidazol-1-yl]methyl]benzonitrile |
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| SMILES | N#Cc1ccc(Cn2cncc2CN(Cc2cccc(F)c2)c2ccc(-c3ccc(C(=O)N4CCSCC4)o3)cc2)cc1 |
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| InChI | InChI=1S/C34H30FN5O2S/c35-29-3-1-2-27(18-29)22-39(23-31-20-37-24-40(31)21-26-6-4-25(19-36)5-7-26)30-10-8-28(9-11-30)32-12-13-33(42-32)34(41)38-14-16-43-17-15-38/h1-13,18,20,24H,14-17,21-23H2 |
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| InChIKey | ALOMNHNHSVHDHG-UHFFFAOYSA-N |
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| XLogP | 6.60 |
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| TPSA | 78.30 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 591.71 |
| LogP ≤ 5 | 6.60 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 4-[[5-[[N-[(3-fluorophenyl)methyl]-4-[5-(thiomorpholine-4-carbonyl)furan-2-yl]anilino]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[[N-[(3-fluorophenyl)methyl]-4-[5-(thiomorpholine-4-carbonyl)furan-2-yl]anilino]methyl]imidazol-1-yl]methyl]benzonitrile (CID 90709079) is 4-[[5-[[N-[(3-fluorophenyl)methyl]-4-[5-(thiomorpholine-4-carbonyl)furan-2-yl]anilino]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[[N-[(3-fluorophenyl)methyl]-4-[5-(thiomorpholine-4-carbonyl)furan-2-yl]anilino]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[[N-[(3-fluorophenyl)methyl]-4-[5-(thiomorpholine-4-carbonyl)furan-2-yl]anilino]methyl]imidazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cncc2CN(Cc2cccc(F)c2)c2ccc(-c3ccc(C(=O)N4CCSCC4)o3)cc2)cc1.
What is the InChIKey of 4-[[5-[[N-[(3-fluorophenyl)methyl]-4-[5-(thiomorpholine-4-carbonyl)furan-2-yl]anilino]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is ALOMNHNHSVHDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30FN5O2S/c35-29-3-1-2-27(18-29)22-39(23-31-20-37-24-40(31)21-26-6-4-25(19-36)5-7-26)30-10-8-28(9-11-30)32-12-13-33(42-32)34(41)38-14-16-43-17-15-38/h1-13,18,20,24H,14-17,21-23H2.
What are the key properties of 4-[[5-[[N-[(3-fluorophenyl)methyl]-4-[5-(thiomorpholine-4-carbonyl)furan-2-yl]anilino]methyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[[N-[(3-fluorophenyl)methyl]-4-[5-(thiomorpholine-4-carbonyl)furan-2-yl]anilino]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 591.71 g/mol, XLogP of 6.60, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[N-[(3-fluorophenyl)methyl]-4-[5-(thiomorpholine-4-carbonyl)furan-2-yl]anilino]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 90709079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).