About N-(3-aminopropyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)propanamide
N-(3-aminopropyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)propanamide (PubChem CID 90655864) has the molecular formula C25H34N4O4S
and a molecular weight of 486.64 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)propanamide.
Molecular Properties
| Compound Name | N-(3-aminopropyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)propanamide |
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| PubChem CID | 90655864 |
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| Molecular Formula | C25H34N4O4S |
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| Molecular Weight | 486.64 g/mol |
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| Exact Mass | 486.23 |
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| IUPAC Name | N-(3-aminopropyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)propanamide |
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| SMILES | NCCCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1 |
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| InChI | InChI=1S/C25H34N4O4S/c26-12-4-15-29(22(31)11-18-33-17-10-19-5-2-1-3-6-19)16-14-27-13-9-20-7-8-21(30)23-24(20)34-25(32)28-23/h1-3,5-8,27,30H,4,9-18,26H2,(H,28,32) |
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| InChIKey | RBDZECKGFOVRHO-UHFFFAOYSA-N |
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| XLogP | 2.25 |
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| TPSA | 120.68 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 34 |
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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 | 486.64 |
| LogP ≤ 5 | 2.25 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(3-aminopropyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)propanamide?
The IUPAC name of N-(3-aminopropyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)propanamide (CID 90655864) is N-(3-aminopropyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)propanamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)propanamide?
The canonical SMILES for N-(3-aminopropyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)propanamide is NCCCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1.
What is the InChIKey of N-(3-aminopropyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)propanamide?
The InChIKey is RBDZECKGFOVRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O4S/c26-12-4-15-29(22(31)11-18-33-17-10-19-5-2-1-3-6-19)16-14-27-13-9-20-7-8-21(30)23-24(20)34-25(32)28-23/h1-3,5-8,27,30H,4,9-18,26H2,(H,28,32).
What are the key properties of N-(3-aminopropyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)propanamide?
N-(3-aminopropyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)propanamide has a molecular weight of 486.64 g/mol, XLogP of 2.25, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)propanamide is sourced from PubChem (CID 90655864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).