About [5-[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrazolidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
[5-[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrazolidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 75118511) has the molecular formula C27H33N5O2S
and a molecular weight of 491.66 g/mol. Its IUPAC name is [5-[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrazolidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.
Molecular Properties
| Compound Name | [5-[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrazolidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone |
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| PubChem CID | 75118511 |
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| Molecular Formula | C27H33N5O2S |
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| Molecular Weight | 491.66 g/mol |
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| Exact Mass | 491.24 |
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| IUPAC Name | [5-[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrazolidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone |
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| SMILES | CCc1ccc(-c2nc(C)c(C3CC(C(=O)N4CCN(c5ccc(OC)cc5)CC4)NN3)s2)cc1 |
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| InChI | InChI=1S/C27H33N5O2S/c1-4-19-5-7-20(8-6-19)26-28-18(2)25(35-26)23-17-24(30-29-23)27(33)32-15-13-31(14-16-32)21-9-11-22(34-3)12-10-21/h5-12,23-24,29-30H,4,13-17H2,1-3H3 |
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| InChIKey | WBHANOVULDLTSX-UHFFFAOYSA-N |
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| XLogP | 3.95 |
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| TPSA | 69.73 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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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 | 491.66 |
| LogP ≤ 5 | 3.95 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [5-[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrazolidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [5-[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrazolidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (CID 75118511) is [5-[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrazolidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [5-[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrazolidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [5-[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrazolidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is CCc1ccc(-c2nc(C)c(C3CC(C(=O)N4CCN(c5ccc(OC)cc5)CC4)NN3)s2)cc1.
What is the InChIKey of [5-[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrazolidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is WBHANOVULDLTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2S/c1-4-19-5-7-20(8-6-19)26-28-18(2)25(35-26)23-17-24(30-29-23)27(33)32-15-13-31(14-16-32)21-9-11-22(34-3)12-10-21/h5-12,23-24,29-30H,4,13-17H2,1-3H3.
What are the key properties of [5-[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrazolidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
[5-[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrazolidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 491.66 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrazolidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 75118511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).