About N-(1,3-benzodioxol-5-ylmethyl)-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide
N-(1,3-benzodioxol-5-ylmethyl)-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide (PubChem CID 10231519) has the molecular formula C28H34N6O5S
and a molecular weight of 566.68 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide.
Molecular Properties
| Compound Name | N-(1,3-benzodioxol-5-ylmethyl)-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide |
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| PubChem CID | 10231519 |
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| Molecular Formula | C28H34N6O5S |
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| Molecular Weight | 566.68 g/mol |
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| Exact Mass | 566.23 |
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| IUPAC Name | N-(1,3-benzodioxol-5-ylmethyl)-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide |
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| SMILES | COc1cc2c(N3CCN(C(=S)NCc4ccc5c(c4)OCO5)CC3)ncnc2cc1OCCN1CCOCC1 |
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| InChI | InChI=1S/C28H34N6O5S/c1-35-24-15-21-22(16-26(24)37-13-10-32-8-11-36-12-9-32)30-18-31-27(21)33-4-6-34(7-5-33)28(40)29-17-20-2-3-23-25(14-20)39-19-38-23/h2-3,14-16,18H,4-13,17,19H2,1H3,(H,29,40) |
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| InChIKey | GVRQTPYLKDOOIU-UHFFFAOYSA-N |
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| XLogP | 2.27 |
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| TPSA | 93.68 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 566.68 |
| LogP ≤ 5 | 2.27 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide (CID 10231519) is N-(1,3-benzodioxol-5-ylmethyl)-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide is COc1cc2c(N3CCN(C(=S)NCc4ccc5c(c4)OCO5)CC3)ncnc2cc1OCCN1CCOCC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide?
The InChIKey is GVRQTPYLKDOOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O5S/c1-35-24-15-21-22(16-26(24)37-13-10-32-8-11-36-12-9-32)30-18-31-27(21)33-4-6-34(7-5-33)28(40)29-17-20-2-3-23-25(14-20)39-19-38-23/h2-3,14-16,18H,4-13,17,19H2,1H3,(H,29,40).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide has a molecular weight of 566.68 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 10231519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).