About [(4S)-4-[4-(3-methyl-5-phenylpyrazol-1-yl)piperidin-1-yl]-3H-pyrrolizin-4-ium-2-yl]-(1,3-thiazolidin-3-yl)methanone
[(4S)-4-[4-(3-methyl-5-phenylpyrazol-1-yl)piperidin-1-yl]-3H-pyrrolizin-4-ium-2-yl]-(1,3-thiazolidin-3-yl)methanone (PubChem CID 90928413) has the molecular formula C26H30N5OS+
and a molecular weight of 460.63 g/mol. Its IUPAC name is [(4S)-4-[4-(3-methyl-5-phenylpyrazol-1-yl)piperidin-1-yl]-3H-pyrrolizin-4-ium-2-yl]-(1,3-thiazolidin-3-yl)methanone.
Molecular Properties
| Compound Name | [(4S)-4-[4-(3-methyl-5-phenylpyrazol-1-yl)piperidin-1-yl]-3H-pyrrolizin-4-ium-2-yl]-(1,3-thiazolidin-3-yl)methanone |
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| PubChem CID | 90928413 |
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| Molecular Formula | C26H30N5OS+ |
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| Molecular Weight | 460.63 g/mol |
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| Exact Mass | 460.22 |
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| IUPAC Name | [(4S)-4-[4-(3-methyl-5-phenylpyrazol-1-yl)piperidin-1-yl]-3H-pyrrolizin-4-ium-2-yl]-(1,3-thiazolidin-3-yl)methanone |
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| SMILES | Cc1cc(-c2ccccc2)n(C2CCN([N@@+]34C=CC=C3C=C(C(=O)N3CCSC3)C4)CC2)n1 |
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| InChI | InChI=1S/C26H30N5OS/c1-20-16-25(21-6-3-2-4-7-21)30(27-20)23-9-11-29(12-10-23)31-14-5-8-24(31)17-22(18-31)26(32)28-13-15-33-19-28/h2-8,14,16-17,23H,9-13,15,18-19H2,1H3/q+1/t31-/m1/s1 |
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| InChIKey | YOQNNWMRFJUNNS-WJOKGBTCSA-N |
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| XLogP | 4.11 |
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| TPSA | 41.37 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 4 |
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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 | 460.63 |
| LogP ≤ 5 | 4.11 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Analyze [(4S)-4-[4-(3-methyl-5-phenylpyrazol-1-yl)piperidin-1-yl]-3H-pyrrolizin-4-ium-2-yl]-(1,3-thiazolidin-3-yl)methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [(4S)-4-[4-(3-methyl-5-phenylpyrazol-1-yl)piperidin-1-yl]-3H-pyrrolizin-4-ium-2-yl]-(1,3-thiazolidin-3-yl)methanone?
The IUPAC name of [(4S)-4-[4-(3-methyl-5-phenylpyrazol-1-yl)piperidin-1-yl]-3H-pyrrolizin-4-ium-2-yl]-(1,3-thiazolidin-3-yl)methanone (CID 90928413) is [(4S)-4-[4-(3-methyl-5-phenylpyrazol-1-yl)piperidin-1-yl]-3H-pyrrolizin-4-ium-2-yl]-(1,3-thiazolidin-3-yl)methanone.
What is the SMILES notation for [(4S)-4-[4-(3-methyl-5-phenylpyrazol-1-yl)piperidin-1-yl]-3H-pyrrolizin-4-ium-2-yl]-(1,3-thiazolidin-3-yl)methanone?
The canonical SMILES for [(4S)-4-[4-(3-methyl-5-phenylpyrazol-1-yl)piperidin-1-yl]-3H-pyrrolizin-4-ium-2-yl]-(1,3-thiazolidin-3-yl)methanone is Cc1cc(-c2ccccc2)n(C2CCN([N@@+]34C=CC=C3C=C(C(=O)N3CCSC3)C4)CC2)n1.
What is the InChIKey of [(4S)-4-[4-(3-methyl-5-phenylpyrazol-1-yl)piperidin-1-yl]-3H-pyrrolizin-4-ium-2-yl]-(1,3-thiazolidin-3-yl)methanone?
The InChIKey is YOQNNWMRFJUNNS-WJOKGBTCSA-N. The full InChI is InChI=1S/C26H30N5OS/c1-20-16-25(21-6-3-2-4-7-21)30(27-20)23-9-11-29(12-10-23)31-14-5-8-24(31)17-22(18-31)26(32)28-13-15-33-19-28/h2-8,14,16-17,23H,9-13,15,18-19H2,1H3/q+1/t31-/m1/s1.
What are the key properties of [(4S)-4-[4-(3-methyl-5-phenylpyrazol-1-yl)piperidin-1-yl]-3H-pyrrolizin-4-ium-2-yl]-(1,3-thiazolidin-3-yl)methanone?
[(4S)-4-[4-(3-methyl-5-phenylpyrazol-1-yl)piperidin-1-yl]-3H-pyrrolizin-4-ium-2-yl]-(1,3-thiazolidin-3-yl)methanone has a molecular weight of 460.63 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[4-(3-methyl-5-phenylpyrazol-1-yl)piperidin-1-yl]-3H-pyrrolizin-4-ium-2-yl]-(1,3-thiazolidin-3-yl)methanone is sourced from PubChem (CID 90928413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).