About 2-[[2-[[1-[1-(3-chloro-4-methoxyphenyl)ethyl]piperidin-4-yl]-methylsulfinylamino]acetyl]amino]-N-prop-2-ynylacetamide
2-[[2-[[1-[1-(3-chloro-4-methoxyphenyl)ethyl]piperidin-4-yl]-methylsulfinylamino]acetyl]amino]-N-prop-2-ynylacetamide (PubChem CID 168939983) has the molecular formula C22H31ClN4O4S
and a molecular weight of 483.03 g/mol. Its IUPAC name is 2-[[2-[[1-[1-(3-chloro-4-methoxyphenyl)ethyl]piperidin-4-yl]-methylsulfinylamino]acetyl]amino]-N-prop-2-ynylacetamide.
Molecular Properties
| Compound Name | 2-[[2-[[1-[1-(3-chloro-4-methoxyphenyl)ethyl]piperidin-4-yl]-methylsulfinylamino]acetyl]amino]-N-prop-2-ynylacetamide |
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| PubChem CID | 168939983 |
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| Molecular Formula | C22H31ClN4O4S |
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| Molecular Weight | 483.03 g/mol |
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| Exact Mass | 482.18 |
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| IUPAC Name | 2-[[2-[[1-[1-(3-chloro-4-methoxyphenyl)ethyl]piperidin-4-yl]-methylsulfinylamino]acetyl]amino]-N-prop-2-ynylacetamide |
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| SMILES | C#CCNC(=O)CNC(=O)CN(C1CCN(C(C)c2ccc(OC)c(Cl)c2)CC1)S(C)=O |
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| InChI | InChI=1S/C22H31ClN4O4S/c1-5-10-24-21(28)14-25-22(29)15-27(32(4)30)18-8-11-26(12-9-18)16(2)17-6-7-20(31-3)19(23)13-17/h1,6-7,13,16,18H,8-12,14-15H2,2-4H3,(H,24,28)(H,25,29) |
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| InChIKey | ODPDYWWMDMDNQL-UHFFFAOYSA-N |
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| XLogP | 1.34 |
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| TPSA | 90.98 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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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 | 483.03 |
| LogP ≤ 5 | 1.34 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[2-[[1-[1-(3-chloro-4-methoxyphenyl)ethyl]piperidin-4-yl]-methylsulfinylamino]acetyl]amino]-N-prop-2-ynylacetamide?
The IUPAC name of 2-[[2-[[1-[1-(3-chloro-4-methoxyphenyl)ethyl]piperidin-4-yl]-methylsulfinylamino]acetyl]amino]-N-prop-2-ynylacetamide (CID 168939983) is 2-[[2-[[1-[1-(3-chloro-4-methoxyphenyl)ethyl]piperidin-4-yl]-methylsulfinylamino]acetyl]amino]-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[[2-[[1-[1-(3-chloro-4-methoxyphenyl)ethyl]piperidin-4-yl]-methylsulfinylamino]acetyl]amino]-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[[2-[[1-[1-(3-chloro-4-methoxyphenyl)ethyl]piperidin-4-yl]-methylsulfinylamino]acetyl]amino]-N-prop-2-ynylacetamide is C#CCNC(=O)CNC(=O)CN(C1CCN(C(C)c2ccc(OC)c(Cl)c2)CC1)S(C)=O.
What is the InChIKey of 2-[[2-[[1-[1-(3-chloro-4-methoxyphenyl)ethyl]piperidin-4-yl]-methylsulfinylamino]acetyl]amino]-N-prop-2-ynylacetamide?
The InChIKey is ODPDYWWMDMDNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN4O4S/c1-5-10-24-21(28)14-25-22(29)15-27(32(4)30)18-8-11-26(12-9-18)16(2)17-6-7-20(31-3)19(23)13-17/h1,6-7,13,16,18H,8-12,14-15H2,2-4H3,(H,24,28)(H,25,29).
What are the key properties of 2-[[2-[[1-[1-(3-chloro-4-methoxyphenyl)ethyl]piperidin-4-yl]-methylsulfinylamino]acetyl]amino]-N-prop-2-ynylacetamide?
2-[[2-[[1-[1-(3-chloro-4-methoxyphenyl)ethyl]piperidin-4-yl]-methylsulfinylamino]acetyl]amino]-N-prop-2-ynylacetamide has a molecular weight of 483.03 g/mol, XLogP of 1.34, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[1-[1-(3-chloro-4-methoxyphenyl)ethyl]piperidin-4-yl]-methylsulfinylamino]acetyl]amino]-N-prop-2-ynylacetamide is sourced from PubChem (CID 168939983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).