About [8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-(5-methylsulfonylthiophen-2-yl)methanone
[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-(5-methylsulfonylthiophen-2-yl)methanone (PubChem CID 3675780) has the molecular formula C21H24ClN3O5S2
and a molecular weight of 498.03 g/mol. Its IUPAC name is [8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-(5-methylsulfonylthiophen-2-yl)methanone.
Molecular Properties
| Compound Name | [8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-(5-methylsulfonylthiophen-2-yl)methanone |
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| PubChem CID | 3675780 |
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| Molecular Formula | C21H24ClN3O5S2 |
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| Molecular Weight | 498.03 g/mol |
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| Exact Mass | 497.08 |
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| IUPAC Name | [8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-(5-methylsulfonylthiophen-2-yl)methanone |
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| SMILES | COc1cc(C(=O)N2CCC3(CC2)CCN(C(=O)c2ccc(S(C)(=O)=O)s2)C3)cc(Cl)n1 |
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| InChI | InChI=1S/C21H24ClN3O5S2/c1-30-17-12-14(11-16(22)23-17)19(26)24-8-5-21(6-9-24)7-10-25(13-21)20(27)15-3-4-18(31-15)32(2,28)29/h3-4,11-12H,5-10,13H2,1-2H3 |
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| InChIKey | ODHSLBWZGBPREY-UHFFFAOYSA-N |
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| XLogP | 2.98 |
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| TPSA | 96.88 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 498.03 |
| LogP ≤ 5 | 2.98 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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 [8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-(5-methylsulfonylthiophen-2-yl)methanone?
The IUPAC name of [8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-(5-methylsulfonylthiophen-2-yl)methanone (CID 3675780) is [8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-(5-methylsulfonylthiophen-2-yl)methanone.
What is the SMILES notation for [8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-(5-methylsulfonylthiophen-2-yl)methanone?
The canonical SMILES for [8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-(5-methylsulfonylthiophen-2-yl)methanone is COc1cc(C(=O)N2CCC3(CC2)CCN(C(=O)c2ccc(S(C)(=O)=O)s2)C3)cc(Cl)n1.
What is the InChIKey of [8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-(5-methylsulfonylthiophen-2-yl)methanone?
The InChIKey is ODHSLBWZGBPREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O5S2/c1-30-17-12-14(11-16(22)23-17)19(26)24-8-5-21(6-9-24)7-10-25(13-21)20(27)15-3-4-18(31-15)32(2,28)29/h3-4,11-12H,5-10,13H2,1-2H3.
What are the key properties of [8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-(5-methylsulfonylthiophen-2-yl)methanone?
[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-(5-methylsulfonylthiophen-2-yl)methanone has a molecular weight of 498.03 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-(5-methylsulfonylthiophen-2-yl)methanone is sourced from PubChem (CID 3675780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).