About [2-amino-5-methyl-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
[2-amino-5-methyl-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone (PubChem CID 25068505) has the molecular formula C24H26ClN3OS
and a molecular weight of 440.01 g/mol. Its IUPAC name is [2-amino-5-methyl-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone.
Molecular Properties
| Compound Name | [2-amino-5-methyl-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone |
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| PubChem CID | 25068505 |
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| Molecular Formula | C24H26ClN3OS |
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| Molecular Weight | 440.01 g/mol |
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| Exact Mass | 439.15 |
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| IUPAC Name | [2-amino-5-methyl-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone |
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| SMILES | Cc1ccc(N2CCN(Cc3c(C)sc(N)c3C(=O)c3ccc(Cl)cc3)CC2)cc1 |
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| InChI | InChI=1S/C24H26ClN3OS/c1-16-3-9-20(10-4-16)28-13-11-27(12-14-28)15-21-17(2)30-24(26)22(21)23(29)18-5-7-19(25)8-6-18/h3-10H,11-15,26H2,1-2H3 |
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| InChIKey | SCFLUABYVYMZII-UHFFFAOYSA-N |
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| XLogP | 5.15 |
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| TPSA | 49.57 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 440.01 |
| LogP ≤ 5 | 5.15 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-amino-5-methyl-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [2-amino-5-methyl-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone (CID 25068505) is [2-amino-5-methyl-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [2-amino-5-methyl-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [2-amino-5-methyl-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone is Cc1ccc(N2CCN(Cc3c(C)sc(N)c3C(=O)c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of [2-amino-5-methyl-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
The InChIKey is SCFLUABYVYMZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3OS/c1-16-3-9-20(10-4-16)28-13-11-27(12-14-28)15-21-17(2)30-24(26)22(21)23(29)18-5-7-19(25)8-6-18/h3-10H,11-15,26H2,1-2H3.
What are the key properties of [2-amino-5-methyl-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
[2-amino-5-methyl-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone has a molecular weight of 440.01 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-methyl-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 25068505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).