About N'-methoxy-5-[2-[6-[(E)-N'-methoxycarbamimidoyl]-3-pyridinyl]-1,3-thiazol-5-yl]pyridine-2-carboximidamide;dihydrochloride
N'-methoxy-5-[2-[6-[(E)-N'-methoxycarbamimidoyl]-3-pyridinyl]-1,3-thiazol-5-yl]pyridine-2-carboximidamide;dihydrochloride (PubChem CID 90664679) has the molecular formula C17H19Cl2N7O2S
and a molecular weight of 456.36 g/mol. Its IUPAC name is N'-methoxy-5-[2-[6-[(E)-N'-methoxycarbamimidoyl]-3-pyridinyl]-1,3-thiazol-5-yl]pyridine-2-carboximidamide;dihydrochloride.
Molecular Properties
| Compound Name | N'-methoxy-5-[2-[6-[(E)-N'-methoxycarbamimidoyl]-3-pyridinyl]-1,3-thiazol-5-yl]pyridine-2-carboximidamide;dihydrochloride |
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| PubChem CID | 90664679 |
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| Molecular Formula | C17H19Cl2N7O2S |
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| Molecular Weight | 456.36 g/mol |
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| Exact Mass | 455.07 |
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| IUPAC Name | N'-methoxy-5-[2-[6-[(E)-N'-methoxycarbamimidoyl]-3-pyridinyl]-1,3-thiazol-5-yl]pyridine-2-carboximidamide;dihydrochloride |
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| SMILES | CO/N=C(\N)c1ccc(-c2cnc(-c3ccc(/C(N)=N\OC)nc3)s2)cn1.Cl.Cl |
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| InChI | InChI=1S/C17H17N7O2S.2ClH/c1-25-23-15(18)12-5-3-10(7-20-12)14-9-22-17(27-14)11-4-6-13(21-8-11)16(19)24-26-2;;/h3-9H,1-2H3,(H2,18,23)(H2,19,24);2*1H |
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| InChIKey | MLKYZMSLDWUUPR-UHFFFAOYSA-N |
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| XLogP | 2.64 |
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| TPSA | 133.89 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 29 |
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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 | 456.36 |
| LogP ≤ 5 | 2.64 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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'-methoxy-5-[2-[6-[(E)-N'-methoxycarbamimidoyl]-3-pyridinyl]-1,3-thiazol-5-yl]pyridine-2-carboximidamide;dihydrochloride?
The IUPAC name of N'-methoxy-5-[2-[6-[(E)-N'-methoxycarbamimidoyl]-3-pyridinyl]-1,3-thiazol-5-yl]pyridine-2-carboximidamide;dihydrochloride (CID 90664679) is N'-methoxy-5-[2-[6-[(E)-N'-methoxycarbamimidoyl]-3-pyridinyl]-1,3-thiazol-5-yl]pyridine-2-carboximidamide;dihydrochloride.
What is the SMILES notation for N'-methoxy-5-[2-[6-[(E)-N'-methoxycarbamimidoyl]-3-pyridinyl]-1,3-thiazol-5-yl]pyridine-2-carboximidamide;dihydrochloride?
The canonical SMILES for N'-methoxy-5-[2-[6-[(E)-N'-methoxycarbamimidoyl]-3-pyridinyl]-1,3-thiazol-5-yl]pyridine-2-carboximidamide;dihydrochloride is CO/N=C(\N)c1ccc(-c2cnc(-c3ccc(/C(N)=N\OC)nc3)s2)cn1.Cl.Cl.
What is the InChIKey of N'-methoxy-5-[2-[6-[(E)-N'-methoxycarbamimidoyl]-3-pyridinyl]-1,3-thiazol-5-yl]pyridine-2-carboximidamide;dihydrochloride?
The InChIKey is MLKYZMSLDWUUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7O2S.2ClH/c1-25-23-15(18)12-5-3-10(7-20-12)14-9-22-17(27-14)11-4-6-13(21-8-11)16(19)24-26-2;;/h3-9H,1-2H3,(H2,18,23)(H2,19,24);2*1H.
What are the key properties of N'-methoxy-5-[2-[6-[(E)-N'-methoxycarbamimidoyl]-3-pyridinyl]-1,3-thiazol-5-yl]pyridine-2-carboximidamide;dihydrochloride?
N'-methoxy-5-[2-[6-[(E)-N'-methoxycarbamimidoyl]-3-pyridinyl]-1,3-thiazol-5-yl]pyridine-2-carboximidamide;dihydrochloride has a molecular weight of 456.36 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methoxy-5-[2-[6-[(E)-N'-methoxycarbamimidoyl]-3-pyridinyl]-1,3-thiazol-5-yl]pyridine-2-carboximidamide;dihydrochloride is sourced from PubChem (CID 90664679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).