About 2-bromo-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide
2-bromo-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide (PubChem CID 86763929) has the molecular formula C24H35BrN4O2S
and a molecular weight of 523.54 g/mol. Its IUPAC name is 2-bromo-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide.
Molecular Properties
| Compound Name | 2-bromo-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide |
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| PubChem CID | 86763929 |
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| Molecular Formula | C24H35BrN4O2S |
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| Molecular Weight | 523.54 g/mol |
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| Exact Mass | 522.17 |
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| IUPAC Name | 2-bromo-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide |
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| SMILES | CCN(c1sc(Br)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCC(N(C)C)CC1 |
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| InChI | InChI=1S/C24H35BrN4O2S/c1-7-29(18-10-8-17(9-11-18)28(5)6)24-16(4)20(21(25)32-24)23(31)26-13-19-14(2)12-15(3)27-22(19)30/h12,17-18H,7-11,13H2,1-6H3,(H,26,31)(H,27,30) |
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| InChIKey | DULCDCQEAIHKPM-UHFFFAOYSA-N |
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| XLogP | 4.75 |
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| TPSA | 68.44 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 523.54 |
| LogP ≤ 5 | 4.75 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 2-bromo-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide?
The IUPAC name of 2-bromo-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide (CID 86763929) is 2-bromo-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide.
What is the SMILES notation for 2-bromo-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide?
The canonical SMILES for 2-bromo-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide is CCN(c1sc(Br)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCC(N(C)C)CC1.
What is the InChIKey of 2-bromo-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide?
The InChIKey is DULCDCQEAIHKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35BrN4O2S/c1-7-29(18-10-8-17(9-11-18)28(5)6)24-16(4)20(21(25)32-24)23(31)26-13-19-14(2)12-15(3)27-22(19)30/h12,17-18H,7-11,13H2,1-6H3,(H,26,31)(H,27,30).
What are the key properties of 2-bromo-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide?
2-bromo-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide has a molecular weight of 523.54 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide is sourced from PubChem (CID 86763929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).