About N-[6-(dimethylamino)spiro[2.5]octan-2-yl]-N-[[2-ethoxy-5-(4-methoxyphenyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide
N-[6-(dimethylamino)spiro[2.5]octan-2-yl]-N-[[2-ethoxy-5-(4-methoxyphenyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide (PubChem CID 163610988) has the molecular formula C36H42N2O3S
and a molecular weight of 582.81 g/mol. Its IUPAC name is N-[6-(dimethylamino)spiro[2.5]octan-2-yl]-N-[[2-ethoxy-5-(4-methoxyphenyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide.
Molecular Properties
| Compound Name | N-[6-(dimethylamino)spiro[2.5]octan-2-yl]-N-[[2-ethoxy-5-(4-methoxyphenyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide |
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| PubChem CID | 163610988 |
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| Molecular Formula | C36H42N2O3S |
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| Molecular Weight | 582.81 g/mol |
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| Exact Mass | 582.29 |
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| IUPAC Name | N-[6-(dimethylamino)spiro[2.5]octan-2-yl]-N-[[2-ethoxy-5-(4-methoxyphenyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide |
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| SMILES | CCOc1ccc(-c2ccc(OC)cc2)cc1CN(C(=O)c1sc2ccccc2c1C)C1CC12CCC(N(C)C)CC2 |
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| InChI | InChI=1S/C36H42N2O3S/c1-6-41-31-16-13-26(25-11-14-29(40-5)15-12-25)21-27(31)23-38(33-22-36(33)19-17-28(18-20-36)37(3)4)35(39)34-24(2)30-9-7-8-10-32(30)42-34/h7-16,21,28,33H,6,17-20,22-23H2,1-5H3 |
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| InChIKey | HFWWLLPOZRRLHC-UHFFFAOYSA-N |
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| XLogP | 8.19 |
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| TPSA | 42.01 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 | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 582.81 |
| LogP ≤ 5 | 8.19 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of N-[6-(dimethylamino)spiro[2.5]octan-2-yl]-N-[[2-ethoxy-5-(4-methoxyphenyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[6-(dimethylamino)spiro[2.5]octan-2-yl]-N-[[2-ethoxy-5-(4-methoxyphenyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide (CID 163610988) is N-[6-(dimethylamino)spiro[2.5]octan-2-yl]-N-[[2-ethoxy-5-(4-methoxyphenyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[6-(dimethylamino)spiro[2.5]octan-2-yl]-N-[[2-ethoxy-5-(4-methoxyphenyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[6-(dimethylamino)spiro[2.5]octan-2-yl]-N-[[2-ethoxy-5-(4-methoxyphenyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide is CCOc1ccc(-c2ccc(OC)cc2)cc1CN(C(=O)c1sc2ccccc2c1C)C1CC12CCC(N(C)C)CC2.
What is the InChIKey of N-[6-(dimethylamino)spiro[2.5]octan-2-yl]-N-[[2-ethoxy-5-(4-methoxyphenyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is HFWWLLPOZRRLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N2O3S/c1-6-41-31-16-13-26(25-11-14-29(40-5)15-12-25)21-27(31)23-38(33-22-36(33)19-17-28(18-20-36)37(3)4)35(39)34-24(2)30-9-7-8-10-32(30)42-34/h7-16,21,28,33H,6,17-20,22-23H2,1-5H3.
What are the key properties of N-[6-(dimethylamino)spiro[2.5]octan-2-yl]-N-[[2-ethoxy-5-(4-methoxyphenyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide?
N-[6-(dimethylamino)spiro[2.5]octan-2-yl]-N-[[2-ethoxy-5-(4-methoxyphenyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 582.81 g/mol, XLogP of 8.19, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(dimethylamino)spiro[2.5]octan-2-yl]-N-[[2-ethoxy-5-(4-methoxyphenyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 163610988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).