About 4-[[2-[2-chloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanylphenyl]methyl]piperazine-1-carbaldehyde
4-[[2-[2-chloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanylphenyl]methyl]piperazine-1-carbaldehyde (PubChem CID 10254835) has the molecular formula C25H28ClN3O3S
and a molecular weight of 486.04 g/mol. Its IUPAC name is 4-[[2-[2-chloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanylphenyl]methyl]piperazine-1-carbaldehyde.
Molecular Properties
| Compound Name | 4-[[2-[2-chloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanylphenyl]methyl]piperazine-1-carbaldehyde |
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| PubChem CID | 10254835 |
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| Molecular Formula | C25H28ClN3O3S |
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| Molecular Weight | 486.04 g/mol |
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| Exact Mass | 485.15 |
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| IUPAC Name | 4-[[2-[2-chloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanylphenyl]methyl]piperazine-1-carbaldehyde |
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| SMILES | O=CN1CCN(Cc2ccccc2Sc2ccc(/C=C/C(=O)N3CCOCC3)cc2Cl)CC1 |
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| InChI | InChI=1S/C25H28ClN3O3S/c26-22-17-20(6-8-25(31)29-13-15-32-16-14-29)5-7-24(22)33-23-4-2-1-3-21(23)18-27-9-11-28(19-30)12-10-27/h1-8,17,19H,9-16,18H2/b8-6+ |
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| InChIKey | JPIBRKWWCXXBBJ-SOFGYWHQSA-N |
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| XLogP | 3.64 |
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| TPSA | 53.09 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 33 |
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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 | 486.04 |
| LogP ≤ 5 | 3.64 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[2-[2-chloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanylphenyl]methyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[[2-[2-chloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanylphenyl]methyl]piperazine-1-carbaldehyde (CID 10254835) is 4-[[2-[2-chloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanylphenyl]methyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[[2-[2-chloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanylphenyl]methyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[[2-[2-chloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanylphenyl]methyl]piperazine-1-carbaldehyde is O=CN1CCN(Cc2ccccc2Sc2ccc(/C=C/C(=O)N3CCOCC3)cc2Cl)CC1.
What is the InChIKey of 4-[[2-[2-chloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanylphenyl]methyl]piperazine-1-carbaldehyde?
The InChIKey is JPIBRKWWCXXBBJ-SOFGYWHQSA-N. The full InChI is InChI=1S/C25H28ClN3O3S/c26-22-17-20(6-8-25(31)29-13-15-32-16-14-29)5-7-24(22)33-23-4-2-1-3-21(23)18-27-9-11-28(19-30)12-10-27/h1-8,17,19H,9-16,18H2/b8-6+.
What are the key properties of 4-[[2-[2-chloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanylphenyl]methyl]piperazine-1-carbaldehyde?
4-[[2-[2-chloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanylphenyl]methyl]piperazine-1-carbaldehyde has a molecular weight of 486.04 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-chloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanylphenyl]methyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 10254835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).