About N-[5-[[7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]methyl]-1,3-benzothiazol-2-yl]benzamide
N-[5-[[7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]methyl]-1,3-benzothiazol-2-yl]benzamide (PubChem CID 58349009) has the molecular formula C32H34N6O3S
and a molecular weight of 582.73 g/mol. Its IUPAC name is N-[5-[[7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]methyl]-1,3-benzothiazol-2-yl]benzamide.
Molecular Properties
| Compound Name | N-[5-[[7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]methyl]-1,3-benzothiazol-2-yl]benzamide |
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| PubChem CID | 58349009 |
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| Molecular Formula | C32H34N6O3S |
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| Molecular Weight | 582.73 g/mol |
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| Exact Mass | 582.24 |
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| IUPAC Name | N-[5-[[7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]methyl]-1,3-benzothiazol-2-yl]benzamide |
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| SMILES | COc1cc2ncnc(Cc3ccc4sc(NC(=O)c5ccccc5)nc4c3)c2cc1OCCCN1CCN(C)CC1 |
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| InChI | InChI=1S/C32H34N6O3S/c1-37-12-14-38(15-13-37)11-6-16-41-29-19-24-25(33-21-34-26(24)20-28(29)40-2)17-22-9-10-30-27(18-22)35-32(42-30)36-31(39)23-7-4-3-5-8-23/h3-5,7-10,18-21H,6,11-17H2,1-2H3,(H,35,36,39) |
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| InChIKey | LLFGWZZIXUICJD-UHFFFAOYSA-N |
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| XLogP | 5.11 |
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| TPSA | 92.71 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 582.73 |
| LogP ≤ 5 | 5.11 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[5-[[7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]methyl]-1,3-benzothiazol-2-yl]benzamide?
The IUPAC name of N-[5-[[7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]methyl]-1,3-benzothiazol-2-yl]benzamide (CID 58349009) is N-[5-[[7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]methyl]-1,3-benzothiazol-2-yl]benzamide.
What is the SMILES notation for N-[5-[[7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]methyl]-1,3-benzothiazol-2-yl]benzamide?
The canonical SMILES for N-[5-[[7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]methyl]-1,3-benzothiazol-2-yl]benzamide is COc1cc2ncnc(Cc3ccc4sc(NC(=O)c5ccccc5)nc4c3)c2cc1OCCCN1CCN(C)CC1.
What is the InChIKey of N-[5-[[7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]methyl]-1,3-benzothiazol-2-yl]benzamide?
The InChIKey is LLFGWZZIXUICJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O3S/c1-37-12-14-38(15-13-37)11-6-16-41-29-19-24-25(33-21-34-26(24)20-28(29)40-2)17-22-9-10-30-27(18-22)35-32(42-30)36-31(39)23-7-4-3-5-8-23/h3-5,7-10,18-21H,6,11-17H2,1-2H3,(H,35,36,39).
What are the key properties of N-[5-[[7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]methyl]-1,3-benzothiazol-2-yl]benzamide?
N-[5-[[7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]methyl]-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 582.73 g/mol, XLogP of 5.11, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]methyl]-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 58349009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).