About N-[3-(3-acetamidophenoxy)propyl]-2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
N-[3-(3-acetamidophenoxy)propyl]-2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 3863011) has the molecular formula C27H28ClFN4O4S
and a molecular weight of 559.06 g/mol. Its IUPAC name is N-[3-(3-acetamidophenoxy)propyl]-2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.
Molecular Properties
| Compound Name | N-[3-(3-acetamidophenoxy)propyl]-2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide |
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| PubChem CID | 3863011 |
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| Molecular Formula | C27H28ClFN4O4S |
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| Molecular Weight | 559.06 g/mol |
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| Exact Mass | 558.15 |
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| IUPAC Name | N-[3-(3-acetamidophenoxy)propyl]-2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide |
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| SMILES | CC(=O)Nc1cccc(OCCCNC(=O)c2csc(C3CCN(C(=O)c4c(F)cccc4Cl)CC3)n2)c1 |
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| InChI | InChI=1S/C27H28ClFN4O4S/c1-17(34)31-19-5-2-6-20(15-19)37-14-4-11-30-25(35)23-16-38-26(32-23)18-9-12-33(13-10-18)27(36)24-21(28)7-3-8-22(24)29/h2-3,5-8,15-16,18H,4,9-14H2,1H3,(H,30,35)(H,31,34) |
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| InChIKey | AWJDYTJCDQHXMR-UHFFFAOYSA-N |
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| XLogP | 5.11 |
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| TPSA | 100.63 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 | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 559.06 |
| LogP ≤ 5 | 5.11 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3-(3-acetamidophenoxy)propyl]-2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[3-(3-acetamidophenoxy)propyl]-2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 3863011) is N-[3-(3-acetamidophenoxy)propyl]-2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[3-(3-acetamidophenoxy)propyl]-2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[3-(3-acetamidophenoxy)propyl]-2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is CC(=O)Nc1cccc(OCCCNC(=O)c2csc(C3CCN(C(=O)c4c(F)cccc4Cl)CC3)n2)c1.
What is the InChIKey of N-[3-(3-acetamidophenoxy)propyl]-2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is AWJDYTJCDQHXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN4O4S/c1-17(34)31-19-5-2-6-20(15-19)37-14-4-11-30-25(35)23-16-38-26(32-23)18-9-12-33(13-10-18)27(36)24-21(28)7-3-8-22(24)29/h2-3,5-8,15-16,18H,4,9-14H2,1H3,(H,30,35)(H,31,34).
What are the key properties of N-[3-(3-acetamidophenoxy)propyl]-2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-[3-(3-acetamidophenoxy)propyl]-2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 559.06 g/mol, XLogP of 5.11, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-acetamidophenoxy)propyl]-2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3863011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).