About N'-hydroxy-4-[1-[4-[5-[2-(4-methylpiperazin-1-yl)ethyl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide
N'-hydroxy-4-[1-[4-[5-[2-(4-methylpiperazin-1-yl)ethyl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide (PubChem CID 90908711) has the molecular formula C32H44N6O4S
and a molecular weight of 608.81 g/mol. Its IUPAC name is N'-hydroxy-4-[1-[4-[5-[2-(4-methylpiperazin-1-yl)ethyl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide.
Molecular Properties
| Compound Name | N'-hydroxy-4-[1-[4-[5-[2-(4-methylpiperazin-1-yl)ethyl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide |
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| PubChem CID | 90908711 |
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| Molecular Formula | C32H44N6O4S |
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| Molecular Weight | 608.81 g/mol |
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| Exact Mass | 608.31 |
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| IUPAC Name | N'-hydroxy-4-[1-[4-[5-[2-(4-methylpiperazin-1-yl)ethyl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide |
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| SMILES | CCCCC(Oc1ccc(C(N)=NO)cc1)Oc1ccc(-c2nc(N3CCOCC3)sc2CCN2CCN(C)CC2)cc1 |
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| InChI | InChI=1S/C32H44N6O4S/c1-3-4-5-29(42-27-12-8-25(9-13-27)31(33)35-39)41-26-10-6-24(7-11-26)30-28(14-15-37-18-16-36(2)17-19-37)43-32(34-30)38-20-22-40-23-21-38/h6-13,29,39H,3-5,14-23H2,1-2H3,(H2,33,35) |
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| InChIKey | WITVKKQHULNAAQ-UHFFFAOYSA-N |
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| XLogP | 4.51 |
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| TPSA | 108.91 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 608.81 |
| LogP ≤ 5 | 4.51 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Analyze N'-hydroxy-4-[1-[4-[5-[2-(4-methylpiperazin-1-yl)ethyl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N'-hydroxy-4-[1-[4-[5-[2-(4-methylpiperazin-1-yl)ethyl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-[1-[4-[5-[2-(4-methylpiperazin-1-yl)ethyl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide (CID 90908711) is N'-hydroxy-4-[1-[4-[5-[2-(4-methylpiperazin-1-yl)ethyl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-[1-[4-[5-[2-(4-methylpiperazin-1-yl)ethyl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-[1-[4-[5-[2-(4-methylpiperazin-1-yl)ethyl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide is CCCCC(Oc1ccc(C(N)=NO)cc1)Oc1ccc(-c2nc(N3CCOCC3)sc2CCN2CCN(C)CC2)cc1.
What is the InChIKey of N'-hydroxy-4-[1-[4-[5-[2-(4-methylpiperazin-1-yl)ethyl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide?
The InChIKey is WITVKKQHULNAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N6O4S/c1-3-4-5-29(42-27-12-8-25(9-13-27)31(33)35-39)41-26-10-6-24(7-11-26)30-28(14-15-37-18-16-36(2)17-19-37)43-32(34-30)38-20-22-40-23-21-38/h6-13,29,39H,3-5,14-23H2,1-2H3,(H2,33,35).
What are the key properties of N'-hydroxy-4-[1-[4-[5-[2-(4-methylpiperazin-1-yl)ethyl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide?
N'-hydroxy-4-[1-[4-[5-[2-(4-methylpiperazin-1-yl)ethyl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide has a molecular weight of 608.81 g/mol, XLogP of 4.51, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[1-[4-[5-[2-(4-methylpiperazin-1-yl)ethyl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide is sourced from PubChem (CID 90908711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).