About [2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazol-4-yl]-(4-prop-2-enylpiperazin-1-yl)methanone
[2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazol-4-yl]-(4-prop-2-enylpiperazin-1-yl)methanone (PubChem CID 3754465) has the molecular formula C23H29ClN4O3S2
and a molecular weight of 509.10 g/mol. Its IUPAC name is [2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazol-4-yl]-(4-prop-2-enylpiperazin-1-yl)methanone.
Molecular Properties
| Compound Name | [2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazol-4-yl]-(4-prop-2-enylpiperazin-1-yl)methanone |
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| PubChem CID | 3754465 |
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| Molecular Formula | C23H29ClN4O3S2 |
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| Molecular Weight | 509.10 g/mol |
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| Exact Mass | 508.14 |
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| IUPAC Name | [2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazol-4-yl]-(4-prop-2-enylpiperazin-1-yl)methanone |
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| SMILES | C=CCN1CCN(C(=O)c2csc(C3CCN(S(=O)(=O)c4ccc(C)c(Cl)c4)CC3)n2)CC1 |
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| InChI | InChI=1S/C23H29ClN4O3S2/c1-3-8-26-11-13-27(14-12-26)23(29)21-16-32-22(25-21)18-6-9-28(10-7-18)33(30,31)19-5-4-17(2)20(24)15-19/h3-5,15-16,18H,1,6-14H2,2H3 |
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| InChIKey | UFXRIVSDNJMMID-UHFFFAOYSA-N |
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| XLogP | 3.62 |
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| TPSA | 73.82 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 509.10 |
| LogP ≤ 5 | 3.62 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazol-4-yl]-(4-prop-2-enylpiperazin-1-yl)methanone?
The IUPAC name of [2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazol-4-yl]-(4-prop-2-enylpiperazin-1-yl)methanone (CID 3754465) is [2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazol-4-yl]-(4-prop-2-enylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazol-4-yl]-(4-prop-2-enylpiperazin-1-yl)methanone?
The canonical SMILES for [2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazol-4-yl]-(4-prop-2-enylpiperazin-1-yl)methanone is C=CCN1CCN(C(=O)c2csc(C3CCN(S(=O)(=O)c4ccc(C)c(Cl)c4)CC3)n2)CC1.
What is the InChIKey of [2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazol-4-yl]-(4-prop-2-enylpiperazin-1-yl)methanone?
The InChIKey is UFXRIVSDNJMMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O3S2/c1-3-8-26-11-13-27(14-12-26)23(29)21-16-32-22(25-21)18-6-9-28(10-7-18)33(30,31)19-5-4-17(2)20(24)15-19/h3-5,15-16,18H,1,6-14H2,2H3.
What are the key properties of [2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazol-4-yl]-(4-prop-2-enylpiperazin-1-yl)methanone?
[2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazol-4-yl]-(4-prop-2-enylpiperazin-1-yl)methanone has a molecular weight of 509.10 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazol-4-yl]-(4-prop-2-enylpiperazin-1-yl)methanone is sourced from PubChem (CID 3754465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).