About 4-[5-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-3-pyridinyl]-2-methylbut-3-yn-2-ol
4-[5-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-3-pyridinyl]-2-methylbut-3-yn-2-ol (PubChem CID 147702397) has the molecular formula C25H29N5O2S
and a molecular weight of 463.61 g/mol. Its IUPAC name is 4-[5-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-3-pyridinyl]-2-methylbut-3-yn-2-ol.
Molecular Properties
| Compound Name | 4-[5-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-3-pyridinyl]-2-methylbut-3-yn-2-ol |
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| PubChem CID | 147702397 |
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| Molecular Formula | C25H29N5O2S |
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| Molecular Weight | 463.61 g/mol |
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| Exact Mass | 463.20 |
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| IUPAC Name | 4-[5-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-3-pyridinyl]-2-methylbut-3-yn-2-ol |
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| SMILES | CN1CCC(c2ncc(-c3cnc(N)c(OCc4cncc(C#CC(C)(C)O)c4)c3)s2)CC1 |
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| InChI | InChI=1S/C25H29N5O2S/c1-25(2,31)7-4-17-10-18(13-27-12-17)16-32-21-11-20(14-28-23(21)26)22-15-29-24(33-22)19-5-8-30(3)9-6-19/h10-15,19,31H,5-6,8-9,16H2,1-3H3,(H2,26,28) |
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| InChIKey | GTCPOSGYNXLJHY-UHFFFAOYSA-N |
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| XLogP | 3.69 |
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| TPSA | 97.39 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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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 | 463.61 |
| LogP ≤ 5 | 3.69 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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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Analyze 4-[5-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-3-pyridinyl]-2-methylbut-3-yn-2-ol with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-[5-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-3-pyridinyl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[5-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-3-pyridinyl]-2-methylbut-3-yn-2-ol (CID 147702397) is 4-[5-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-3-pyridinyl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[5-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-3-pyridinyl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[5-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-3-pyridinyl]-2-methylbut-3-yn-2-ol is CN1CCC(c2ncc(-c3cnc(N)c(OCc4cncc(C#CC(C)(C)O)c4)c3)s2)CC1.
What is the InChIKey of 4-[5-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-3-pyridinyl]-2-methylbut-3-yn-2-ol?
The InChIKey is GTCPOSGYNXLJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2S/c1-25(2,31)7-4-17-10-18(13-27-12-17)16-32-21-11-20(14-28-23(21)26)22-15-29-24(33-22)19-5-8-30(3)9-6-19/h10-15,19,31H,5-6,8-9,16H2,1-3H3,(H2,26,28).
What are the key properties of 4-[5-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-3-pyridinyl]-2-methylbut-3-yn-2-ol?
4-[5-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-3-pyridinyl]-2-methylbut-3-yn-2-ol has a molecular weight of 463.61 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-3-pyridinyl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 147702397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).