About 3-methyl-5-[5-[4-(6-methyl-3-pyridinyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile
3-methyl-5-[5-[4-(6-methyl-3-pyridinyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile (PubChem CID 87375235) has the molecular formula C25H21N5OS
and a molecular weight of 439.54 g/mol. Its IUPAC name is 3-methyl-5-[5-[4-(6-methyl-3-pyridinyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile.
Molecular Properties
| Compound Name | 3-methyl-5-[5-[4-(6-methyl-3-pyridinyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile |
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| PubChem CID | 87375235 |
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| Molecular Formula | C25H21N5OS |
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| Molecular Weight | 439.54 g/mol |
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| Exact Mass | 439.15 |
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| IUPAC Name | 3-methyl-5-[5-[4-(6-methyl-3-pyridinyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile |
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| SMILES | Cc1ccc(-c2ccc(N3C(=S)N(c4cnc(C#N)c(C)c4)C(=O)C34CCC4)cc2)cn1 |
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| InChI | InChI=1S/C25H21N5OS/c1-16-12-21(15-28-22(16)13-26)29-23(31)25(10-3-11-25)30(24(29)32)20-8-6-18(7-9-20)19-5-4-17(2)27-14-19/h4-9,12,14-15H,3,10-11H2,1-2H3 |
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| InChIKey | AVBGPHVILPNBTI-UHFFFAOYSA-N |
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| XLogP | 4.69 |
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| TPSA | 73.12 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 3 |
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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 | 439.54 |
| LogP ≤ 5 | 4.69 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-methyl-5-[5-[4-(6-methyl-3-pyridinyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile?
The IUPAC name of 3-methyl-5-[5-[4-(6-methyl-3-pyridinyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile (CID 87375235) is 3-methyl-5-[5-[4-(6-methyl-3-pyridinyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-methyl-5-[5-[4-(6-methyl-3-pyridinyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile?
The canonical SMILES for 3-methyl-5-[5-[4-(6-methyl-3-pyridinyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile is Cc1ccc(-c2ccc(N3C(=S)N(c4cnc(C#N)c(C)c4)C(=O)C34CCC4)cc2)cn1.
What is the InChIKey of 3-methyl-5-[5-[4-(6-methyl-3-pyridinyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile?
The InChIKey is AVBGPHVILPNBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5OS/c1-16-12-21(15-28-22(16)13-26)29-23(31)25(10-3-11-25)30(24(29)32)20-8-6-18(7-9-20)19-5-4-17(2)27-14-19/h4-9,12,14-15H,3,10-11H2,1-2H3.
What are the key properties of 3-methyl-5-[5-[4-(6-methyl-3-pyridinyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile?
3-methyl-5-[5-[4-(6-methyl-3-pyridinyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile has a molecular weight of 439.54 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[5-[4-(6-methyl-3-pyridinyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 87375235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).