About N-[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide
N-[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide (PubChem CID 142430409) has the molecular formula C33H41N3O2S
and a molecular weight of 543.78 g/mol. Its IUPAC name is N-[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide.
Molecular Properties
| Compound Name | N-[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide |
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| PubChem CID | 142430409 |
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| Molecular Formula | C33H41N3O2S |
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| Molecular Weight | 543.78 g/mol |
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| Exact Mass | 543.29 |
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| IUPAC Name | N-[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide |
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| SMILES | COc1ccc(C2CCC(CN(C(=O)C3CCCCC3)c3cc(-c4cnc(C5CC5)s4)ccn3)CC2)cc1C |
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| InChI | InChI=1S/C33H41N3O2S/c1-22-18-27(14-15-29(22)38-2)24-10-8-23(9-11-24)21-36(33(37)26-6-4-3-5-7-26)31-19-28(16-17-34-31)30-20-35-32(39-30)25-12-13-25/h14-20,23-26H,3-13,21H2,1-2H3 |
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| InChIKey | DUUAZJVMFXDLTP-UHFFFAOYSA-N |
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| XLogP | 8.29 |
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| TPSA | 55.32 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 543.78 |
| LogP ≤ 5 | 8.29 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of N-[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide?
The IUPAC name of N-[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide (CID 142430409) is N-[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide?
The canonical SMILES for N-[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide is COc1ccc(C2CCC(CN(C(=O)C3CCCCC3)c3cc(-c4cnc(C5CC5)s4)ccn3)CC2)cc1C.
What is the InChIKey of N-[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide?
The InChIKey is DUUAZJVMFXDLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O2S/c1-22-18-27(14-15-29(22)38-2)24-10-8-23(9-11-24)21-36(33(37)26-6-4-3-5-7-26)31-19-28(16-17-34-31)30-20-35-32(39-30)25-12-13-25/h14-20,23-26H,3-13,21H2,1-2H3.
What are the key properties of N-[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide?
N-[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide has a molecular weight of 543.78 g/mol, XLogP of 8.29, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide is sourced from PubChem (CID 142430409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).