About 1-[2-[3-[[2-amino-5-[2-(oxan-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol
1-[2-[3-[[2-amino-5-[2-(oxan-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol (PubChem CID 157423687) has the molecular formula C25H24FN3O3S
and a molecular weight of 465.55 g/mol. Its IUPAC name is 1-[2-[3-[[2-amino-5-[2-(oxan-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol.
Molecular Properties
| Compound Name | 1-[2-[3-[[2-amino-5-[2-(oxan-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol |
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| PubChem CID | 157423687 |
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| Molecular Formula | C25H24FN3O3S |
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| Molecular Weight | 465.55 g/mol |
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| Exact Mass | 465.15 |
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| IUPAC Name | 1-[2-[3-[[2-amino-5-[2-(oxan-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol |
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| SMILES | Nc1ncc(-c2cnc(C3CCOCC3)s2)cc1OCc1cc(C#CC2(O)CC2)ccc1F |
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| InChI | InChI=1S/C25H24FN3O3S/c26-20-2-1-16(3-6-25(30)7-8-25)11-19(20)15-32-21-12-18(13-28-23(21)27)22-14-29-24(33-22)17-4-9-31-10-5-17/h1-2,11-14,17,30H,4-5,7-10,15H2,(H2,27,28) |
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| InChIKey | BPSDCASYXXOQNR-UHFFFAOYSA-N |
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| XLogP | 4.28 |
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| TPSA | 90.49 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 | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 465.55 |
| LogP ≤ 5 | 4.28 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[2-[3-[[2-amino-5-[2-(oxan-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol?
The IUPAC name of 1-[2-[3-[[2-amino-5-[2-(oxan-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol (CID 157423687) is 1-[2-[3-[[2-amino-5-[2-(oxan-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol.
What is the SMILES notation for 1-[2-[3-[[2-amino-5-[2-(oxan-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol?
The canonical SMILES for 1-[2-[3-[[2-amino-5-[2-(oxan-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol is Nc1ncc(-c2cnc(C3CCOCC3)s2)cc1OCc1cc(C#CC2(O)CC2)ccc1F.
What is the InChIKey of 1-[2-[3-[[2-amino-5-[2-(oxan-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol?
The InChIKey is BPSDCASYXXOQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O3S/c26-20-2-1-16(3-6-25(30)7-8-25)11-19(20)15-32-21-12-18(13-28-23(21)27)22-14-29-24(33-22)17-4-9-31-10-5-17/h1-2,11-14,17,30H,4-5,7-10,15H2,(H2,27,28).
What are the key properties of 1-[2-[3-[[2-amino-5-[2-(oxan-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol?
1-[2-[3-[[2-amino-5-[2-(oxan-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol has a molecular weight of 465.55 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[[2-amino-5-[2-(oxan-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol is sourced from PubChem (CID 157423687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).