About 1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chloro-3-methylthiophen-2-yl)-4-methylthiophen-2-yl]methyl]piperazin-2-one
1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chloro-3-methylthiophen-2-yl)-4-methylthiophen-2-yl]methyl]piperazin-2-one (PubChem CID 69027273) has the molecular formula C24H24ClN5OS2
and a molecular weight of 498.08 g/mol. Its IUPAC name is 1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chloro-3-methylthiophen-2-yl)-4-methylthiophen-2-yl]methyl]piperazin-2-one.
Molecular Properties
| Compound Name | 1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chloro-3-methylthiophen-2-yl)-4-methylthiophen-2-yl]methyl]piperazin-2-one |
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| PubChem CID | 69027273 |
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| Molecular Formula | C24H24ClN5OS2 |
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| Molecular Weight | 498.08 g/mol |
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| Exact Mass | 497.11 |
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| IUPAC Name | 1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chloro-3-methylthiophen-2-yl)-4-methylthiophen-2-yl]methyl]piperazin-2-one |
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| SMILES | Cc1cc(Cl)sc1-c1sc(CN2CCN(Cc3ccc4c(N)ncnc4c3)C(=O)C2)cc1C |
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| InChI | InChI=1S/C24H24ClN5OS2/c1-14-7-17(32-22(14)23-15(2)8-20(25)33-23)11-29-5-6-30(21(31)12-29)10-16-3-4-18-19(9-16)27-13-28-24(18)26/h3-4,7-9,13H,5-6,10-12H2,1-2H3,(H2,26,27,28) |
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| InChIKey | XZPWXFLPKDINJE-UHFFFAOYSA-N |
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| XLogP | 5.12 |
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| TPSA | 75.35 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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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 | 498.08 |
| LogP ≤ 5 | 5.12 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chloro-3-methylthiophen-2-yl)-4-methylthiophen-2-yl]methyl]piperazin-2-one?
The IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chloro-3-methylthiophen-2-yl)-4-methylthiophen-2-yl]methyl]piperazin-2-one (CID 69027273) is 1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chloro-3-methylthiophen-2-yl)-4-methylthiophen-2-yl]methyl]piperazin-2-one.
What is the SMILES notation for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chloro-3-methylthiophen-2-yl)-4-methylthiophen-2-yl]methyl]piperazin-2-one?
The canonical SMILES for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chloro-3-methylthiophen-2-yl)-4-methylthiophen-2-yl]methyl]piperazin-2-one is Cc1cc(Cl)sc1-c1sc(CN2CCN(Cc3ccc4c(N)ncnc4c3)C(=O)C2)cc1C.
What is the InChIKey of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chloro-3-methylthiophen-2-yl)-4-methylthiophen-2-yl]methyl]piperazin-2-one?
The InChIKey is XZPWXFLPKDINJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5OS2/c1-14-7-17(32-22(14)23-15(2)8-20(25)33-23)11-29-5-6-30(21(31)12-29)10-16-3-4-18-19(9-16)27-13-28-24(18)26/h3-4,7-9,13H,5-6,10-12H2,1-2H3,(H2,26,27,28).
What are the key properties of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chloro-3-methylthiophen-2-yl)-4-methylthiophen-2-yl]methyl]piperazin-2-one?
1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chloro-3-methylthiophen-2-yl)-4-methylthiophen-2-yl]methyl]piperazin-2-one has a molecular weight of 498.08 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chloro-3-methylthiophen-2-yl)-4-methylthiophen-2-yl]methyl]piperazin-2-one is sourced from PubChem (CID 69027273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).