About 3-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide
3-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide (PubChem CID 71818726) has the molecular formula C36H40N4O6S
and a molecular weight of 656.81 g/mol. Its IUPAC name is 3-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide.
Molecular Properties
| Compound Name | 3-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide |
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| PubChem CID | 71818726 |
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| Molecular Formula | C36H40N4O6S |
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| Molecular Weight | 656.81 g/mol |
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| Exact Mass | 656.27 |
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| IUPAC Name | 3-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide |
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| SMILES | O=C(CCN1CCN(CCOCCO)CC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12 |
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| InChI | InChI=1S/C36H40N4O6S/c41-19-23-45-20-16-39-14-12-38(13-15-39)11-10-32(43)37-29-9-8-26(36-34(29)28-4-1-2-7-31(28)47-36)25-5-3-6-27-30(42)24-33(46-35(25)27)40-17-21-44-22-18-40/h1-9,24,41H,10-23H2,(H,37,43) |
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| InChIKey | MWPHIKVBDOYVMC-UHFFFAOYSA-N |
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| XLogP | 4.62 |
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| TPSA | 107.72 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 656.81 |
| LogP ≤ 5 | 4.62 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide?
The IUPAC name of 3-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide (CID 71818726) is 3-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide.
What is the SMILES notation for 3-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide?
The canonical SMILES for 3-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide is O=C(CCN1CCN(CCOCCO)CC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12.
What is the InChIKey of 3-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide?
The InChIKey is MWPHIKVBDOYVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N4O6S/c41-19-23-45-20-16-39-14-12-38(13-15-39)11-10-32(43)37-29-9-8-26(36-34(29)28-4-1-2-7-31(28)47-36)25-5-3-6-27-30(42)24-33(46-35(25)27)40-17-21-44-22-18-40/h1-9,24,41H,10-23H2,(H,37,43).
What are the key properties of 3-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide?
3-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide has a molecular weight of 656.81 g/mol, XLogP of 4.62, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide is sourced from PubChem (CID 71818726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).