About N-(6-chloro-5-methyl-3-pyridinyl)-5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfinamide
N-(6-chloro-5-methyl-3-pyridinyl)-5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfinamide (PubChem CID 145359554) has the molecular formula C24H29ClN4O2S2
and a molecular weight of 505.11 g/mol. Its IUPAC name is N-(6-chloro-5-methyl-3-pyridinyl)-5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfinamide.
Molecular Properties
| Compound Name | N-(6-chloro-5-methyl-3-pyridinyl)-5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfinamide |
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| PubChem CID | 145359554 |
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| Molecular Formula | C24H29ClN4O2S2 |
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| Molecular Weight | 505.11 g/mol |
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| Exact Mass | 504.14 |
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| IUPAC Name | N-(6-chloro-5-methyl-3-pyridinyl)-5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfinamide |
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| SMILES | COc1ccc(-c2sc(NCC3CCCCC3)nc2C)cc1S(=O)Nc1cnc(Cl)c(C)c1 |
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| InChI | InChI=1S/C24H29ClN4O2S2/c1-15-11-19(14-26-23(15)25)29-33(30)21-12-18(9-10-20(21)31-3)22-16(2)28-24(32-22)27-13-17-7-5-4-6-8-17/h9-12,14,17,29H,4-8,13H2,1-3H3,(H,27,28) |
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| InChIKey | CIKFHSDLQPTORA-UHFFFAOYSA-N |
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| XLogP | 6.61 |
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| TPSA | 76.14 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 505.11 |
| LogP ≤ 5 | 6.61 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(6-chloro-5-methyl-3-pyridinyl)-5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfinamide?
The IUPAC name of N-(6-chloro-5-methyl-3-pyridinyl)-5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfinamide (CID 145359554) is N-(6-chloro-5-methyl-3-pyridinyl)-5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfinamide.
What is the SMILES notation for N-(6-chloro-5-methyl-3-pyridinyl)-5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfinamide?
The canonical SMILES for N-(6-chloro-5-methyl-3-pyridinyl)-5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfinamide is COc1ccc(-c2sc(NCC3CCCCC3)nc2C)cc1S(=O)Nc1cnc(Cl)c(C)c1.
What is the InChIKey of N-(6-chloro-5-methyl-3-pyridinyl)-5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfinamide?
The InChIKey is CIKFHSDLQPTORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O2S2/c1-15-11-19(14-26-23(15)25)29-33(30)21-12-18(9-10-20(21)31-3)22-16(2)28-24(32-22)27-13-17-7-5-4-6-8-17/h9-12,14,17,29H,4-8,13H2,1-3H3,(H,27,28).
What are the key properties of N-(6-chloro-5-methyl-3-pyridinyl)-5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfinamide?
N-(6-chloro-5-methyl-3-pyridinyl)-5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfinamide has a molecular weight of 505.11 g/mol, XLogP of 6.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-5-methyl-3-pyridinyl)-5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfinamide is sourced from PubChem (CID 145359554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).