About 5-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-1-ium-1-yl]-3-methyl-2-methylimino-1,3-thiazole-4-carboxamide
5-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-1-ium-1-yl]-3-methyl-2-methylimino-1,3-thiazole-4-carboxamide (PubChem CID 23130950) has the molecular formula C24H28ClN4O4S2+
and a molecular weight of 536.10 g/mol. Its IUPAC name is 5-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-1-ium-1-yl]-3-methyl-2-methylimino-1,3-thiazole-4-carboxamide.
Molecular Properties
| Compound Name | 5-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-1-ium-1-yl]-3-methyl-2-methylimino-1,3-thiazole-4-carboxamide |
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| PubChem CID | 23130950 |
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| Molecular Formula | C24H28ClN4O4S2+ |
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| Molecular Weight | 536.10 g/mol |
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| Exact Mass | 535.12 |
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| IUPAC Name | 5-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-1-ium-1-yl]-3-methyl-2-methylimino-1,3-thiazole-4-carboxamide |
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| SMILES | C/N=c1/sc([N+]2(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CCCCC2)c(C(N)=O)n1C |
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| InChI | InChI=1S/C24H27ClN4O4S2/c1-27-24-28(2)21(22(26)31)23(34-24)29(11-4-3-5-12-29)20(30)10-13-35(32,33)19-9-7-16-14-18(25)8-6-17(16)15-19/h6-9,14-15H,3-5,10-13H2,1-2H3,(H-,26,31)/p+1/b27-24+ |
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| InChIKey | RMXMHFYFYYOYRM-SOYKGTTHSA-O |
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| XLogP | 3.40 |
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| TPSA | 111.59 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 536.10 |
| LogP ≤ 5 | 3.40 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-1-ium-1-yl]-3-methyl-2-methylimino-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-1-ium-1-yl]-3-methyl-2-methylimino-1,3-thiazole-4-carboxamide (CID 23130950) is 5-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-1-ium-1-yl]-3-methyl-2-methylimino-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-1-ium-1-yl]-3-methyl-2-methylimino-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-1-ium-1-yl]-3-methyl-2-methylimino-1,3-thiazole-4-carboxamide is C/N=c1/sc([N+]2(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CCCCC2)c(C(N)=O)n1C.
What is the InChIKey of 5-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-1-ium-1-yl]-3-methyl-2-methylimino-1,3-thiazole-4-carboxamide?
The InChIKey is RMXMHFYFYYOYRM-SOYKGTTHSA-O. The full InChI is InChI=1S/C24H27ClN4O4S2/c1-27-24-28(2)21(22(26)31)23(34-24)29(11-4-3-5-12-29)20(30)10-13-35(32,33)19-9-7-16-14-18(25)8-6-17(16)15-19/h6-9,14-15H,3-5,10-13H2,1-2H3,(H-,26,31)/p+1/b27-24+.
What are the key properties of 5-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-1-ium-1-yl]-3-methyl-2-methylimino-1,3-thiazole-4-carboxamide?
5-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-1-ium-1-yl]-3-methyl-2-methylimino-1,3-thiazole-4-carboxamide has a molecular weight of 536.10 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-1-ium-1-yl]-3-methyl-2-methylimino-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 23130950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).