About [1-(2-chlorophenyl)sulfanylpiperidin-4-yl]-(5-ethenyl-6-ethyl-4-methylsulfanyl-3,6-dihydro-2H-pyridin-1-yl)methanone
[1-(2-chlorophenyl)sulfanylpiperidin-4-yl]-(5-ethenyl-6-ethyl-4-methylsulfanyl-3,6-dihydro-2H-pyridin-1-yl)methanone (PubChem CID 177183342) has the molecular formula C22H29ClN2OS2
and a molecular weight of 437.07 g/mol. Its IUPAC name is [1-(2-chlorophenyl)sulfanylpiperidin-4-yl]-(5-ethenyl-6-ethyl-4-methylsulfanyl-3,6-dihydro-2H-pyridin-1-yl)methanone.
Molecular Properties
| Compound Name | [1-(2-chlorophenyl)sulfanylpiperidin-4-yl]-(5-ethenyl-6-ethyl-4-methylsulfanyl-3,6-dihydro-2H-pyridin-1-yl)methanone |
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| PubChem CID | 177183342 |
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| Molecular Formula | C22H29ClN2OS2 |
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| Molecular Weight | 437.07 g/mol |
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| Exact Mass | 436.14 |
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| IUPAC Name | [1-(2-chlorophenyl)sulfanylpiperidin-4-yl]-(5-ethenyl-6-ethyl-4-methylsulfanyl-3,6-dihydro-2H-pyridin-1-yl)methanone |
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| SMILES | C=CC1=C(SC)CCN(C(=O)C2CCN(Sc3ccccc3Cl)CC2)C1CC |
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| InChI | InChI=1S/C22H29ClN2OS2/c1-4-17-19(5-2)25(15-12-20(17)27-3)22(26)16-10-13-24(14-11-16)28-21-9-7-6-8-18(21)23/h4,6-9,16,19H,1,5,10-15H2,2-3H3 |
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| InChIKey | XMVPFJNYEMJYKH-UHFFFAOYSA-N |
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| XLogP | 5.87 |
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| TPSA | 23.55 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 437.07 |
| LogP ≤ 5 | 5.87 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [1-(2-chlorophenyl)sulfanylpiperidin-4-yl]-(5-ethenyl-6-ethyl-4-methylsulfanyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The IUPAC name of [1-(2-chlorophenyl)sulfanylpiperidin-4-yl]-(5-ethenyl-6-ethyl-4-methylsulfanyl-3,6-dihydro-2H-pyridin-1-yl)methanone (CID 177183342) is [1-(2-chlorophenyl)sulfanylpiperidin-4-yl]-(5-ethenyl-6-ethyl-4-methylsulfanyl-3,6-dihydro-2H-pyridin-1-yl)methanone.
What is the SMILES notation for [1-(2-chlorophenyl)sulfanylpiperidin-4-yl]-(5-ethenyl-6-ethyl-4-methylsulfanyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The canonical SMILES for [1-(2-chlorophenyl)sulfanylpiperidin-4-yl]-(5-ethenyl-6-ethyl-4-methylsulfanyl-3,6-dihydro-2H-pyridin-1-yl)methanone is C=CC1=C(SC)CCN(C(=O)C2CCN(Sc3ccccc3Cl)CC2)C1CC.
What is the InChIKey of [1-(2-chlorophenyl)sulfanylpiperidin-4-yl]-(5-ethenyl-6-ethyl-4-methylsulfanyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The InChIKey is XMVPFJNYEMJYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2OS2/c1-4-17-19(5-2)25(15-12-20(17)27-3)22(26)16-10-13-24(14-11-16)28-21-9-7-6-8-18(21)23/h4,6-9,16,19H,1,5,10-15H2,2-3H3.
What are the key properties of [1-(2-chlorophenyl)sulfanylpiperidin-4-yl]-(5-ethenyl-6-ethyl-4-methylsulfanyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
[1-(2-chlorophenyl)sulfanylpiperidin-4-yl]-(5-ethenyl-6-ethyl-4-methylsulfanyl-3,6-dihydro-2H-pyridin-1-yl)methanone has a molecular weight of 437.07 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chlorophenyl)sulfanylpiperidin-4-yl]-(5-ethenyl-6-ethyl-4-methylsulfanyl-3,6-dihydro-2H-pyridin-1-yl)methanone is sourced from PubChem (CID 177183342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).