About 4-[5-[4-[2-amino-5-(2-morpholin-4-ylethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
4-[5-[4-[2-amino-5-(2-morpholin-4-ylethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide (PubChem CID 149151741) has the molecular formula C27H35N5O4S
and a molecular weight of 525.68 g/mol. Its IUPAC name is 4-[5-[4-[2-amino-5-(2-morpholin-4-ylethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide.
Molecular Properties
| Compound Name | 4-[5-[4-[2-amino-5-(2-morpholin-4-ylethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide |
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| PubChem CID | 149151741 |
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| Molecular Formula | C27H35N5O4S |
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| Molecular Weight | 525.68 g/mol |
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| Exact Mass | 525.24 |
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| IUPAC Name | 4-[5-[4-[2-amino-5-(2-morpholin-4-ylethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide |
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| SMILES | NC(=NO)c1ccc(OCCCCCOc2ccc(-c3nc(N)sc3CCN3CCOCC3)cc2)cc1 |
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| InChI | InChI=1S/C27H35N5O4S/c28-26(31-33)21-6-10-23(11-7-21)36-17-3-1-2-16-35-22-8-4-20(5-9-22)25-24(37-27(29)30-25)12-13-32-14-18-34-19-15-32/h4-11,33H,1-3,12-19H2,(H2,28,31)(H2,29,30) |
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| InChIKey | BIXKUDCKWCNHFU-UHFFFAOYSA-N |
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| XLogP | 3.99 |
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| TPSA | 128.45 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 525.68 |
| LogP ≤ 5 | 3.99 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
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-(2-morpholin-4-ylethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[5-[4-[2-amino-5-(2-morpholin-4-ylethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide (CID 149151741) is 4-[5-[4-[2-amino-5-(2-morpholin-4-ylethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[5-[4-[2-amino-5-(2-morpholin-4-ylethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[5-[4-[2-amino-5-(2-morpholin-4-ylethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide is NC(=NO)c1ccc(OCCCCCOc2ccc(-c3nc(N)sc3CCN3CCOCC3)cc2)cc1.
What is the InChIKey of 4-[5-[4-[2-amino-5-(2-morpholin-4-ylethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide?
The InChIKey is BIXKUDCKWCNHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O4S/c28-26(31-33)21-6-10-23(11-7-21)36-17-3-1-2-16-35-22-8-4-20(5-9-22)25-24(37-27(29)30-25)12-13-32-14-18-34-19-15-32/h4-11,33H,1-3,12-19H2,(H2,28,31)(H2,29,30).
What are the key properties of 4-[5-[4-[2-amino-5-(2-morpholin-4-ylethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide?
4-[5-[4-[2-amino-5-(2-morpholin-4-ylethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide has a molecular weight of 525.68 g/mol, XLogP of 3.99, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[2-amino-5-(2-morpholin-4-ylethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 149151741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).