About [4-[4-[[4-(3-ethyl-4-methylphenyl)phenyl]methyl]piperazin-1-yl]piperidin-1-yl]-(3-propoxythiophen-2-yl)methanone
[4-[4-[[4-(3-ethyl-4-methylphenyl)phenyl]methyl]piperazin-1-yl]piperidin-1-yl]-(3-propoxythiophen-2-yl)methanone (PubChem CID 142987464) has the molecular formula C33H43N3O2S
and a molecular weight of 545.79 g/mol. Its IUPAC name is [4-[4-[[4-(3-ethyl-4-methylphenyl)phenyl]methyl]piperazin-1-yl]piperidin-1-yl]-(3-propoxythiophen-2-yl)methanone.
Molecular Properties
| Compound Name | [4-[4-[[4-(3-ethyl-4-methylphenyl)phenyl]methyl]piperazin-1-yl]piperidin-1-yl]-(3-propoxythiophen-2-yl)methanone |
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| PubChem CID | 142987464 |
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| Molecular Formula | C33H43N3O2S |
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| Molecular Weight | 545.79 g/mol |
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| Exact Mass | 545.31 |
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| IUPAC Name | [4-[4-[[4-(3-ethyl-4-methylphenyl)phenyl]methyl]piperazin-1-yl]piperidin-1-yl]-(3-propoxythiophen-2-yl)methanone |
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| SMILES | CCCOc1ccsc1C(=O)N1CCC(N2CCN(Cc3ccc(-c4ccc(C)c(CC)c4)cc3)CC2)CC1 |
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| InChI | InChI=1S/C33H43N3O2S/c1-4-21-38-31-14-22-39-32(31)33(37)36-15-12-30(13-16-36)35-19-17-34(18-20-35)24-26-7-10-28(11-8-26)29-9-6-25(3)27(5-2)23-29/h6-11,14,22-23,30H,4-5,12-13,15-21,24H2,1-3H3 |
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| InChIKey | GJAWLUOXYUXWJC-UHFFFAOYSA-N |
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| XLogP | 6.50 |
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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 | 9 |
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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 | 545.79 |
| LogP ≤ 5 | 6.50 |
| 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-ethyl-4-methylphenyl)phenyl]methyl]piperazin-1-yl]piperidin-1-yl]-(3-propoxythiophen-2-yl)methanone?
The IUPAC name of [4-[4-[[4-(3-ethyl-4-methylphenyl)phenyl]methyl]piperazin-1-yl]piperidin-1-yl]-(3-propoxythiophen-2-yl)methanone (CID 142987464) is [4-[4-[[4-(3-ethyl-4-methylphenyl)phenyl]methyl]piperazin-1-yl]piperidin-1-yl]-(3-propoxythiophen-2-yl)methanone.
What is the SMILES notation for [4-[4-[[4-(3-ethyl-4-methylphenyl)phenyl]methyl]piperazin-1-yl]piperidin-1-yl]-(3-propoxythiophen-2-yl)methanone?
The canonical SMILES for [4-[4-[[4-(3-ethyl-4-methylphenyl)phenyl]methyl]piperazin-1-yl]piperidin-1-yl]-(3-propoxythiophen-2-yl)methanone is CCCOc1ccsc1C(=O)N1CCC(N2CCN(Cc3ccc(-c4ccc(C)c(CC)c4)cc3)CC2)CC1.
What is the InChIKey of [4-[4-[[4-(3-ethyl-4-methylphenyl)phenyl]methyl]piperazin-1-yl]piperidin-1-yl]-(3-propoxythiophen-2-yl)methanone?
The InChIKey is GJAWLUOXYUXWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O2S/c1-4-21-38-31-14-22-39-32(31)33(37)36-15-12-30(13-16-36)35-19-17-34(18-20-35)24-26-7-10-28(11-8-26)29-9-6-25(3)27(5-2)23-29/h6-11,14,22-23,30H,4-5,12-13,15-21,24H2,1-3H3.
What are the key properties of [4-[4-[[4-(3-ethyl-4-methylphenyl)phenyl]methyl]piperazin-1-yl]piperidin-1-yl]-(3-propoxythiophen-2-yl)methanone?
[4-[4-[[4-(3-ethyl-4-methylphenyl)phenyl]methyl]piperazin-1-yl]piperidin-1-yl]-(3-propoxythiophen-2-yl)methanone has a molecular weight of 545.79 g/mol, XLogP of 6.50, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[4-(3-ethyl-4-methylphenyl)phenyl]methyl]piperazin-1-yl]piperidin-1-yl]-(3-propoxythiophen-2-yl)methanone is sourced from PubChem (CID 142987464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).