About [4-[4-[[4-(3-chloro-5-ethylphenyl)phenyl]methyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(3-ethoxythiophen-2-yl)methanone
[4-[4-[[4-(3-chloro-5-ethylphenyl)phenyl]methyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(3-ethoxythiophen-2-yl)methanone (PubChem CID 142987458) has the molecular formula C32H40ClN3O2S
and a molecular weight of 566.21 g/mol. Its IUPAC name is [4-[4-[[4-(3-chloro-5-ethylphenyl)phenyl]methyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(3-ethoxythiophen-2-yl)methanone.
Molecular Properties
| Compound Name | [4-[4-[[4-(3-chloro-5-ethylphenyl)phenyl]methyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(3-ethoxythiophen-2-yl)methanone |
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| PubChem CID | 142987458 |
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| Molecular Formula | C32H40ClN3O2S |
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| Molecular Weight | 566.21 g/mol |
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| Exact Mass | 565.25 |
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| IUPAC Name | [4-[4-[[4-(3-chloro-5-ethylphenyl)phenyl]methyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(3-ethoxythiophen-2-yl)methanone |
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| SMILES | CCOc1ccsc1C(=O)N1CCC(N2CCN(Cc3ccc(-c4cc(Cl)cc(CC)c4)cc3)C(C)C2)CC1 |
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| InChI | InChI=1S/C32H40ClN3O2S/c1-4-24-18-27(20-28(33)19-24)26-8-6-25(7-9-26)22-35-15-16-36(21-23(35)3)29-10-13-34(14-11-29)32(37)31-30(38-5-2)12-17-39-31/h6-9,12,17-20,23,29H,4-5,10-11,13-16,21-22H2,1-3H3 |
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| InChIKey | CZWNKNCFGFTVQL-UHFFFAOYSA-N |
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| XLogP | 6.84 |
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| TPSA | 36.02 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 566.21 |
| LogP ≤ 5 | 6.84 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of [4-[4-[[4-(3-chloro-5-ethylphenyl)phenyl]methyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(3-ethoxythiophen-2-yl)methanone?
The IUPAC name of [4-[4-[[4-(3-chloro-5-ethylphenyl)phenyl]methyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(3-ethoxythiophen-2-yl)methanone (CID 142987458) is [4-[4-[[4-(3-chloro-5-ethylphenyl)phenyl]methyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(3-ethoxythiophen-2-yl)methanone.
What is the SMILES notation for [4-[4-[[4-(3-chloro-5-ethylphenyl)phenyl]methyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(3-ethoxythiophen-2-yl)methanone?
The canonical SMILES for [4-[4-[[4-(3-chloro-5-ethylphenyl)phenyl]methyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(3-ethoxythiophen-2-yl)methanone is CCOc1ccsc1C(=O)N1CCC(N2CCN(Cc3ccc(-c4cc(Cl)cc(CC)c4)cc3)C(C)C2)CC1.
What is the InChIKey of [4-[4-[[4-(3-chloro-5-ethylphenyl)phenyl]methyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(3-ethoxythiophen-2-yl)methanone?
The InChIKey is CZWNKNCFGFTVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40ClN3O2S/c1-4-24-18-27(20-28(33)19-24)26-8-6-25(7-9-26)22-35-15-16-36(21-23(35)3)29-10-13-34(14-11-29)32(37)31-30(38-5-2)12-17-39-31/h6-9,12,17-20,23,29H,4-5,10-11,13-16,21-22H2,1-3H3.
What are the key properties of [4-[4-[[4-(3-chloro-5-ethylphenyl)phenyl]methyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(3-ethoxythiophen-2-yl)methanone?
[4-[4-[[4-(3-chloro-5-ethylphenyl)phenyl]methyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(3-ethoxythiophen-2-yl)methanone has a molecular weight of 566.21 g/mol, XLogP of 6.84, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[4-(3-chloro-5-ethylphenyl)phenyl]methyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(3-ethoxythiophen-2-yl)methanone is sourced from PubChem (CID 142987458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).