About 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(2-imino-3-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(2-imino-3-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 11363885) has the molecular formula C22H25ClN4O3S2
and a molecular weight of 493.05 g/mol. Its IUPAC name is 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(2-imino-3-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one.
Molecular Properties
| Compound Name | 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(2-imino-3-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one |
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| PubChem CID | 11363885 |
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| Molecular Formula | C22H25ClN4O3S2 |
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| Molecular Weight | 493.05 g/mol |
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| Exact Mass | 492.11 |
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| IUPAC Name | 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(2-imino-3-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one |
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| SMILES | [H]/N=c1\scc(CN2CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)n1C |
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| InChI | InChI=1S/C22H25ClN4O3S2/c1-25-19(15-31-22(25)24)14-26-7-9-27(10-8-26)21(28)6-11-32(29,30)20-5-3-16-12-18(23)4-2-17(16)13-20/h2-5,12-13,15,24H,6-11,14H2,1H3/b24-22- |
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| InChIKey | UCOHQBFUNWVJNN-GYHWCHFESA-N |
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| XLogP | 2.88 |
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| TPSA | 86.47 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 | 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 | 493.05 |
| LogP ≤ 5 | 2.88 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(2-imino-3-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(2-imino-3-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one (CID 11363885) is 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(2-imino-3-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(2-imino-3-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(2-imino-3-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one is [H]/N=c1\scc(CN2CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)n1C.
What is the InChIKey of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(2-imino-3-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one?
The InChIKey is UCOHQBFUNWVJNN-GYHWCHFESA-N. The full InChI is InChI=1S/C22H25ClN4O3S2/c1-25-19(15-31-22(25)24)14-26-7-9-27(10-8-26)21(28)6-11-32(29,30)20-5-3-16-12-18(23)4-2-17(16)13-20/h2-5,12-13,15,24H,6-11,14H2,1H3/b24-22-.
What are the key properties of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(2-imino-3-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one?
3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(2-imino-3-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one has a molecular weight of 493.05 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(2-imino-3-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 11363885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).