About 4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carbothioamide
4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carbothioamide (PubChem CID 10302526) has the molecular formula C25H33N7O3S2
and a molecular weight of 543.72 g/mol. Its IUPAC name is 4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carbothioamide.
Molecular Properties
| Compound Name | 4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carbothioamide |
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| PubChem CID | 10302526 |
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| Molecular Formula | C25H33N7O3S2 |
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| Molecular Weight | 543.72 g/mol |
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| Exact Mass | 543.21 |
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| IUPAC Name | 4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carbothioamide |
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| SMILES | COc1cc2c(N3CCN(C(=S)NCc4nccs4)CC3)ncnc2cc1OCCCN1CCOCC1 |
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| InChI | InChI=1S/C25H33N7O3S2/c1-33-21-15-19-20(16-22(21)35-11-2-4-30-9-12-34-13-10-30)28-18-29-24(19)31-5-7-32(8-6-31)25(36)27-17-23-26-3-14-37-23/h3,14-16,18H,2,4-13,17H2,1H3,(H,27,36) |
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| InChIKey | CIKXWBVWIRDUBC-UHFFFAOYSA-N |
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| XLogP | 2.39 |
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| TPSA | 88.11 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 9 |
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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 | 543.72 |
| LogP ≤ 5 | 2.39 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carbothioamide?
The IUPAC name of 4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carbothioamide (CID 10302526) is 4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carbothioamide is COc1cc2c(N3CCN(C(=S)NCc4nccs4)CC3)ncnc2cc1OCCCN1CCOCC1.
What is the InChIKey of 4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carbothioamide?
The InChIKey is CIKXWBVWIRDUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O3S2/c1-33-21-15-19-20(16-22(21)35-11-2-4-30-9-12-34-13-10-30)28-18-29-24(19)31-5-7-32(8-6-31)25(36)27-17-23-26-3-14-37-23/h3,14-16,18H,2,4-13,17H2,1H3,(H,27,36).
What are the key properties of 4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carbothioamide?
4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carbothioamide has a molecular weight of 543.72 g/mol, XLogP of 2.39, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 10302526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).