About [(6S)-6-[[(5-chloro-2-pyridinyl)amino]methyl]-5-azaspiro[2.4]heptan-5-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
[(6S)-6-[[(5-chloro-2-pyridinyl)amino]methyl]-5-azaspiro[2.4]heptan-5-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone (PubChem CID 71622266) has the molecular formula C23H23ClN4OS
and a molecular weight of 438.98 g/mol. Its IUPAC name is [(6S)-6-[[(5-chloro-2-pyridinyl)amino]methyl]-5-azaspiro[2.4]heptan-5-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone.
Molecular Properties
| Compound Name | [(6S)-6-[[(5-chloro-2-pyridinyl)amino]methyl]-5-azaspiro[2.4]heptan-5-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone |
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| PubChem CID | 71622266 |
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| Molecular Formula | C23H23ClN4OS |
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| Molecular Weight | 438.98 g/mol |
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| Exact Mass | 438.13 |
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| IUPAC Name | [(6S)-6-[[(5-chloro-2-pyridinyl)amino]methyl]-5-azaspiro[2.4]heptan-5-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone |
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| SMILES | Cc1nc(C(=O)N2CC3(CC3)C[C@H]2CNc2ccc(Cl)cn2)c(-c2ccccc2)s1 |
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| InChI | InChI=1S/C23H23ClN4OS/c1-15-27-20(21(30-15)16-5-3-2-4-6-16)22(29)28-14-23(9-10-23)11-18(28)13-26-19-8-7-17(24)12-25-19/h2-8,12,18H,9-11,13-14H2,1H3,(H,25,26)/t18-/m0/s1 |
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| InChIKey | IVVCGJCJSFKKQR-SFHVURJKSA-N |
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| XLogP | 5.27 |
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| TPSA | 58.12 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 438.98 |
| LogP ≤ 5 | 5.27 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze [(6S)-6-[[(5-chloro-2-pyridinyl)amino]methyl]-5-azaspiro[2.4]heptan-5-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [(6S)-6-[[(5-chloro-2-pyridinyl)amino]methyl]-5-azaspiro[2.4]heptan-5-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [(6S)-6-[[(5-chloro-2-pyridinyl)amino]methyl]-5-azaspiro[2.4]heptan-5-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone (CID 71622266) is [(6S)-6-[[(5-chloro-2-pyridinyl)amino]methyl]-5-azaspiro[2.4]heptan-5-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(6S)-6-[[(5-chloro-2-pyridinyl)amino]methyl]-5-azaspiro[2.4]heptan-5-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(6S)-6-[[(5-chloro-2-pyridinyl)amino]methyl]-5-azaspiro[2.4]heptan-5-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone is Cc1nc(C(=O)N2CC3(CC3)C[C@H]2CNc2ccc(Cl)cn2)c(-c2ccccc2)s1.
What is the InChIKey of [(6S)-6-[[(5-chloro-2-pyridinyl)amino]methyl]-5-azaspiro[2.4]heptan-5-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone?
The InChIKey is IVVCGJCJSFKKQR-SFHVURJKSA-N. The full InChI is InChI=1S/C23H23ClN4OS/c1-15-27-20(21(30-15)16-5-3-2-4-6-16)22(29)28-14-23(9-10-23)11-18(28)13-26-19-8-7-17(24)12-25-19/h2-8,12,18H,9-11,13-14H2,1H3,(H,25,26)/t18-/m0/s1.
What are the key properties of [(6S)-6-[[(5-chloro-2-pyridinyl)amino]methyl]-5-azaspiro[2.4]heptan-5-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone?
[(6S)-6-[[(5-chloro-2-pyridinyl)amino]methyl]-5-azaspiro[2.4]heptan-5-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone has a molecular weight of 438.98 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-6-[[(5-chloro-2-pyridinyl)amino]methyl]-5-azaspiro[2.4]heptan-5-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 71622266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).