About 4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide
4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide (PubChem CID 6616300) has the molecular formula C25H29BrN4O2S
and a molecular weight of 529.50 g/mol. Its IUPAC name is 4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide.
Molecular Properties
| Compound Name | 4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide |
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| PubChem CID | 6616300 |
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| Molecular Formula | C25H29BrN4O2S |
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| Molecular Weight | 529.50 g/mol |
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| Exact Mass | 528.12 |
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| IUPAC Name | 4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide |
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| SMILES | CC1CCN(CCCNC(=O)c2ccc(Cn3c(=S)[nH]c4ccc(Br)cc4c3=O)cc2)CC1 |
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| InChI | InChI=1S/C25H29BrN4O2S/c1-17-9-13-29(14-10-17)12-2-11-27-23(31)19-5-3-18(4-6-19)16-30-24(32)21-15-20(26)7-8-22(21)28-25(30)33/h3-8,15,17H,2,9-14,16H2,1H3,(H,27,31)(H,28,33) |
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| InChIKey | CTMZIBQWOSJUMY-UHFFFAOYSA-N |
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| XLogP | 4.72 |
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| TPSA | 70.13 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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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 | 529.50 |
| LogP ≤ 5 | 4.72 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide?
The IUPAC name of 4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide (CID 6616300) is 4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide.
What is the SMILES notation for 4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide?
The canonical SMILES for 4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide is CC1CCN(CCCNC(=O)c2ccc(Cn3c(=S)[nH]c4ccc(Br)cc4c3=O)cc2)CC1.
What is the InChIKey of 4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide?
The InChIKey is CTMZIBQWOSJUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN4O2S/c1-17-9-13-29(14-10-17)12-2-11-27-23(31)19-5-3-18(4-6-19)16-30-24(32)21-15-20(26)7-8-22(21)28-25(30)33/h3-8,15,17H,2,9-14,16H2,1H3,(H,27,31)(H,28,33).
What are the key properties of 4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide?
4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide has a molecular weight of 529.50 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide is sourced from PubChem (CID 6616300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).