About N-[[4-[[4-(dimethylamino)piperidin-1-yl]methyl]cyclohexyl]methyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide
N-[[4-[[4-(dimethylamino)piperidin-1-yl]methyl]cyclohexyl]methyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide (PubChem CID 143632079) has the molecular formula C28H48N4O3S
and a molecular weight of 520.78 g/mol. Its IUPAC name is N-[[4-[[4-(dimethylamino)piperidin-1-yl]methyl]cyclohexyl]methyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide.
Molecular Properties
| Compound Name | N-[[4-[[4-(dimethylamino)piperidin-1-yl]methyl]cyclohexyl]methyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide |
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| PubChem CID | 143632079 |
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| Molecular Formula | C28H48N4O3S |
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| Molecular Weight | 520.78 g/mol |
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| Exact Mass | 520.34 |
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| IUPAC Name | N-[[4-[[4-(dimethylamino)piperidin-1-yl]methyl]cyclohexyl]methyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide |
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| SMILES | COc1cc(C)c(S(=O)N(C)CCC(=O)NCC2CCC(CN3CCC(N(C)C)CC3)CC2)c(C)c1 |
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| InChI | InChI=1S/C28H48N4O3S/c1-21-17-26(35-6)18-22(2)28(21)36(34)31(5)14-13-27(33)29-19-23-7-9-24(10-8-23)20-32-15-11-25(12-16-32)30(3)4/h17-18,23-25H,7-16,19-20H2,1-6H3,(H,29,33) |
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| InChIKey | FJYUZDZHYVFTBT-UHFFFAOYSA-N |
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| XLogP | 3.61 |
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| TPSA | 65.12 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 520.78 |
| LogP ≤ 5 | 3.61 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of N-[[4-[[4-(dimethylamino)piperidin-1-yl]methyl]cyclohexyl]methyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide?
The IUPAC name of N-[[4-[[4-(dimethylamino)piperidin-1-yl]methyl]cyclohexyl]methyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide (CID 143632079) is N-[[4-[[4-(dimethylamino)piperidin-1-yl]methyl]cyclohexyl]methyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide.
What is the SMILES notation for N-[[4-[[4-(dimethylamino)piperidin-1-yl]methyl]cyclohexyl]methyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide?
The canonical SMILES for N-[[4-[[4-(dimethylamino)piperidin-1-yl]methyl]cyclohexyl]methyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide is COc1cc(C)c(S(=O)N(C)CCC(=O)NCC2CCC(CN3CCC(N(C)C)CC3)CC2)c(C)c1.
What is the InChIKey of N-[[4-[[4-(dimethylamino)piperidin-1-yl]methyl]cyclohexyl]methyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide?
The InChIKey is FJYUZDZHYVFTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48N4O3S/c1-21-17-26(35-6)18-22(2)28(21)36(34)31(5)14-13-27(33)29-19-23-7-9-24(10-8-23)20-32-15-11-25(12-16-32)30(3)4/h17-18,23-25H,7-16,19-20H2,1-6H3,(H,29,33).
What are the key properties of N-[[4-[[4-(dimethylamino)piperidin-1-yl]methyl]cyclohexyl]methyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide?
N-[[4-[[4-(dimethylamino)piperidin-1-yl]methyl]cyclohexyl]methyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide has a molecular weight of 520.78 g/mol, XLogP of 3.61, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[4-(dimethylamino)piperidin-1-yl]methyl]cyclohexyl]methyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide is sourced from PubChem (CID 143632079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).