About N-[(E)-benzylideneamino]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide
N-[(E)-benzylideneamino]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide (PubChem CID 70968487) has the molecular formula C25H25N7O2S
and a molecular weight of 487.59 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide.
Molecular Properties
| Compound Name | N-[(E)-benzylideneamino]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide |
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| PubChem CID | 70968487 |
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| Molecular Formula | C25H25N7O2S |
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| Molecular Weight | 487.59 g/mol |
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| Exact Mass | 487.18 |
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| IUPAC Name | N-[(E)-benzylideneamino]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide |
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| SMILES | CN1CCN(c2ccc(C(=O)Nc3[nH]nc4sc(C(=O)N/N=C/c5ccccc5)cc34)cc2)CC1 |
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| InChI | InChI=1S/C25H25N7O2S/c1-31-11-13-32(14-12-31)19-9-7-18(8-10-19)23(33)27-22-20-15-21(35-25(20)30-28-22)24(34)29-26-16-17-5-3-2-4-6-17/h2-10,15-16H,11-14H2,1H3,(H,29,34)(H2,27,28,30,33)/b26-16+ |
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| InChIKey | CZEIVLTXJPVTAH-WGOQTCKBSA-N |
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| XLogP | 3.39 |
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| TPSA | 105.72 Ų |
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| H-Bond Donors | 3 |
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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
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 487.59 |
| LogP ≤ 5 | 3.39 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(E)-benzylideneamino]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide?
The IUPAC name of N-[(E)-benzylideneamino]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide (CID 70968487) is N-[(E)-benzylideneamino]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-benzylideneamino]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide is CN1CCN(c2ccc(C(=O)Nc3[nH]nc4sc(C(=O)N/N=C/c5ccccc5)cc34)cc2)CC1.
What is the InChIKey of N-[(E)-benzylideneamino]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide?
The InChIKey is CZEIVLTXJPVTAH-WGOQTCKBSA-N. The full InChI is InChI=1S/C25H25N7O2S/c1-31-11-13-32(14-12-31)19-9-7-18(8-10-19)23(33)27-22-20-15-21(35-25(20)30-28-22)24(34)29-26-16-17-5-3-2-4-6-17/h2-10,15-16H,11-14H2,1H3,(H,29,34)(H2,27,28,30,33)/b26-16+.
What are the key properties of N-[(E)-benzylideneamino]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide?
N-[(E)-benzylideneamino]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide has a molecular weight of 487.59 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide is sourced from PubChem (CID 70968487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).