About N-(cyclohexanecarboximidoyl)-4-[7-(2-fluoro-4-methylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidine-1-carboxamide
N-(cyclohexanecarboximidoyl)-4-[7-(2-fluoro-4-methylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidine-1-carboxamide (PubChem CID 154009490) has the molecular formula C26H30FN5O2S2
and a molecular weight of 527.69 g/mol. Its IUPAC name is N-(cyclohexanecarboximidoyl)-4-[7-(2-fluoro-4-methylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidine-1-carboxamide.
Molecular Properties
| Compound Name | N-(cyclohexanecarboximidoyl)-4-[7-(2-fluoro-4-methylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidine-1-carboxamide |
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| PubChem CID | 154009490 |
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| Molecular Formula | C26H30FN5O2S2 |
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| Molecular Weight | 527.69 g/mol |
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| Exact Mass | 527.18 |
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| IUPAC Name | N-(cyclohexanecarboximidoyl)-4-[7-(2-fluoro-4-methylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidine-1-carboxamide |
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| SMILES | [H]/N=C(/NC(=O)N1CCC(Oc2ncnc3c(-c4ccc(SC)cc4F)csc23)CC1)C1CCCCC1 |
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| InChI | InChI=1S/C26H30FN5O2S2/c1-35-18-7-8-19(21(27)13-18)20-14-36-23-22(20)29-15-30-25(23)34-17-9-11-32(12-10-17)26(33)31-24(28)16-5-3-2-4-6-16/h7-8,13-17H,2-6,9-12H2,1H3,(H2,28,31,33) |
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| InChIKey | AGRHWBMWHAGSOK-UHFFFAOYSA-N |
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| XLogP | 6.33 |
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| TPSA | 91.20 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 527.69 |
| LogP ≤ 5 | 6.33 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(cyclohexanecarboximidoyl)-4-[7-(2-fluoro-4-methylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidine-1-carboxamide?
The IUPAC name of N-(cyclohexanecarboximidoyl)-4-[7-(2-fluoro-4-methylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidine-1-carboxamide (CID 154009490) is N-(cyclohexanecarboximidoyl)-4-[7-(2-fluoro-4-methylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidine-1-carboxamide.
What is the SMILES notation for N-(cyclohexanecarboximidoyl)-4-[7-(2-fluoro-4-methylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidine-1-carboxamide?
The canonical SMILES for N-(cyclohexanecarboximidoyl)-4-[7-(2-fluoro-4-methylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidine-1-carboxamide is [H]/N=C(/NC(=O)N1CCC(Oc2ncnc3c(-c4ccc(SC)cc4F)csc23)CC1)C1CCCCC1.
What is the InChIKey of N-(cyclohexanecarboximidoyl)-4-[7-(2-fluoro-4-methylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidine-1-carboxamide?
The InChIKey is AGRHWBMWHAGSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O2S2/c1-35-18-7-8-19(21(27)13-18)20-14-36-23-22(20)29-15-30-25(23)34-17-9-11-32(12-10-17)26(33)31-24(28)16-5-3-2-4-6-16/h7-8,13-17H,2-6,9-12H2,1H3,(H2,28,31,33).
What are the key properties of N-(cyclohexanecarboximidoyl)-4-[7-(2-fluoro-4-methylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidine-1-carboxamide?
N-(cyclohexanecarboximidoyl)-4-[7-(2-fluoro-4-methylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidine-1-carboxamide has a molecular weight of 527.69 g/mol, XLogP of 6.33, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexanecarboximidoyl)-4-[7-(2-fluoro-4-methylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidine-1-carboxamide is sourced from PubChem (CID 154009490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).