About N-[2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfinylthiomorpholin-3-yl]methoxy]ethyl]-N-(2-methoxyethyl)-1-methylpiperidin-4-amine
N-[2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfinylthiomorpholin-3-yl]methoxy]ethyl]-N-(2-methoxyethyl)-1-methylpiperidin-4-amine (PubChem CID 143534492) has the molecular formula C25H43N3O4S2
and a molecular weight of 513.77 g/mol. Its IUPAC name is N-[2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfinylthiomorpholin-3-yl]methoxy]ethyl]-N-(2-methoxyethyl)-1-methylpiperidin-4-amine.
Molecular Properties
| Compound Name | N-[2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfinylthiomorpholin-3-yl]methoxy]ethyl]-N-(2-methoxyethyl)-1-methylpiperidin-4-amine |
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| PubChem CID | 143534492 |
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| Molecular Formula | C25H43N3O4S2 |
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| Molecular Weight | 513.77 g/mol |
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| Exact Mass | 513.27 |
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| IUPAC Name | N-[2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfinylthiomorpholin-3-yl]methoxy]ethyl]-N-(2-methoxyethyl)-1-methylpiperidin-4-amine |
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| SMILES | COCCN(CCOCC1CSCCN1S(=O)c1c(C)cc(OC)cc1C)C1CCN(C)CC1 |
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| InChI | InChI=1S/C25H43N3O4S2/c1-20-16-24(31-5)17-21(2)25(20)34(29)28-12-15-33-19-23(28)18-32-14-11-27(10-13-30-4)22-6-8-26(3)9-7-22/h16-17,22-23H,6-15,18-19H2,1-5H3 |
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| InChIKey | NMROPIGOOCELTP-UHFFFAOYSA-N |
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| XLogP | 2.81 |
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| TPSA | 54.48 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 513.77 |
| LogP ≤ 5 | 2.81 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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 N-[2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfinylthiomorpholin-3-yl]methoxy]ethyl]-N-(2-methoxyethyl)-1-methylpiperidin-4-amine?
The IUPAC name of N-[2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfinylthiomorpholin-3-yl]methoxy]ethyl]-N-(2-methoxyethyl)-1-methylpiperidin-4-amine (CID 143534492) is N-[2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfinylthiomorpholin-3-yl]methoxy]ethyl]-N-(2-methoxyethyl)-1-methylpiperidin-4-amine.
What is the SMILES notation for N-[2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfinylthiomorpholin-3-yl]methoxy]ethyl]-N-(2-methoxyethyl)-1-methylpiperidin-4-amine?
The canonical SMILES for N-[2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfinylthiomorpholin-3-yl]methoxy]ethyl]-N-(2-methoxyethyl)-1-methylpiperidin-4-amine is COCCN(CCOCC1CSCCN1S(=O)c1c(C)cc(OC)cc1C)C1CCN(C)CC1.
What is the InChIKey of N-[2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfinylthiomorpholin-3-yl]methoxy]ethyl]-N-(2-methoxyethyl)-1-methylpiperidin-4-amine?
The InChIKey is NMROPIGOOCELTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N3O4S2/c1-20-16-24(31-5)17-21(2)25(20)34(29)28-12-15-33-19-23(28)18-32-14-11-27(10-13-30-4)22-6-8-26(3)9-7-22/h16-17,22-23H,6-15,18-19H2,1-5H3.
What are the key properties of N-[2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfinylthiomorpholin-3-yl]methoxy]ethyl]-N-(2-methoxyethyl)-1-methylpiperidin-4-amine?
N-[2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfinylthiomorpholin-3-yl]methoxy]ethyl]-N-(2-methoxyethyl)-1-methylpiperidin-4-amine has a molecular weight of 513.77 g/mol, XLogP of 2.81, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfinylthiomorpholin-3-yl]methoxy]ethyl]-N-(2-methoxyethyl)-1-methylpiperidin-4-amine is sourced from PubChem (CID 143534492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).