About 4-[5-[4-(2-amino-5-butyl-1,3-thiazol-4-yl)phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
4-[5-[4-(2-amino-5-butyl-1,3-thiazol-4-yl)phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide (PubChem CID 75058957) has the molecular formula C25H32N4O3S
and a molecular weight of 468.62 g/mol. Its IUPAC name is 4-[5-[4-(2-amino-5-butyl-1,3-thiazol-4-yl)phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide.
Molecular Properties
| Compound Name | 4-[5-[4-(2-amino-5-butyl-1,3-thiazol-4-yl)phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide |
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| PubChem CID | 75058957 |
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| Molecular Formula | C25H32N4O3S |
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| Molecular Weight | 468.62 g/mol |
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| Exact Mass | 468.22 |
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| IUPAC Name | 4-[5-[4-(2-amino-5-butyl-1,3-thiazol-4-yl)phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide |
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| SMILES | CCCCc1sc(N)nc1-c1ccc(OCCCCCOc2ccc(C(N)=NO)cc2)cc1 |
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| InChI | InChI=1S/C25H32N4O3S/c1-2-3-7-22-23(28-25(27)33-22)18-8-12-20(13-9-18)31-16-5-4-6-17-32-21-14-10-19(11-15-21)24(26)29-30/h8-15,30H,2-7,16-17H2,1H3,(H2,26,29)(H2,27,28) |
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| InChIKey | LYLBKEFPBIPCBD-UHFFFAOYSA-N |
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| XLogP | 5.46 |
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| TPSA | 115.98 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 468.62 |
| LogP ≤ 5 | 5.46 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', '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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Frequently Asked Questions
What is the IUPAC name of 4-[5-[4-(2-amino-5-butyl-1,3-thiazol-4-yl)phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[5-[4-(2-amino-5-butyl-1,3-thiazol-4-yl)phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide (CID 75058957) is 4-[5-[4-(2-amino-5-butyl-1,3-thiazol-4-yl)phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[5-[4-(2-amino-5-butyl-1,3-thiazol-4-yl)phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[5-[4-(2-amino-5-butyl-1,3-thiazol-4-yl)phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide is CCCCc1sc(N)nc1-c1ccc(OCCCCCOc2ccc(C(N)=NO)cc2)cc1.
What is the InChIKey of 4-[5-[4-(2-amino-5-butyl-1,3-thiazol-4-yl)phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide?
The InChIKey is LYLBKEFPBIPCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3S/c1-2-3-7-22-23(28-25(27)33-22)18-8-12-20(13-9-18)31-16-5-4-6-17-32-21-14-10-19(11-15-21)24(26)29-30/h8-15,30H,2-7,16-17H2,1H3,(H2,26,29)(H2,27,28).
What are the key properties of 4-[5-[4-(2-amino-5-butyl-1,3-thiazol-4-yl)phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide?
4-[5-[4-(2-amino-5-butyl-1,3-thiazol-4-yl)phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide has a molecular weight of 468.62 g/mol, XLogP of 5.46, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(2-amino-5-butyl-1,3-thiazol-4-yl)phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 75058957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).