About 8-chloro-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-7-(piperidin-1-ylmethyl)-6-(trifluoromethoxy)quinazolin-4-one;methanamine
8-chloro-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-7-(piperidin-1-ylmethyl)-6-(trifluoromethoxy)quinazolin-4-one;methanamine (PubChem CID 144834124) has the molecular formula C25H29Cl2F3N4O2S
and a molecular weight of 577.50 g/mol. Its IUPAC name is 8-chloro-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-7-(piperidin-1-ylmethyl)-6-(trifluoromethoxy)quinazolin-4-one;methanamine.
Molecular Properties
| Compound Name | 8-chloro-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-7-(piperidin-1-ylmethyl)-6-(trifluoromethoxy)quinazolin-4-one;methanamine |
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| PubChem CID | 144834124 |
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| Molecular Formula | C25H29Cl2F3N4O2S |
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| Molecular Weight | 577.50 g/mol |
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| Exact Mass | 576.13 |
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| IUPAC Name | 8-chloro-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-7-(piperidin-1-ylmethyl)-6-(trifluoromethoxy)quinazolin-4-one;methanamine |
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| SMILES | CCSc1ccc(Cl)cc1Cn1cnc2c(Cl)c(CN3CCCCC3)c(OC(F)(F)F)cc2c1=O.CN |
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| InChI | InChI=1S/C24H24Cl2F3N3O2S.CH5N/c1-2-35-20-7-6-16(25)10-15(20)12-32-14-30-22-17(23(32)33)11-19(34-24(27,28)29)18(21(22)26)13-31-8-4-3-5-9-31;1-2/h6-7,10-11,14H,2-5,8-9,12-13H2,1H3;2H2,1H3 |
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| InChIKey | ZWOLNPAWZSSRLA-UHFFFAOYSA-N |
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| XLogP | 6.32 |
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| TPSA | 73.38 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 577.50 |
| LogP ≤ 5 | 6.32 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 8-chloro-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-7-(piperidin-1-ylmethyl)-6-(trifluoromethoxy)quinazolin-4-one;methanamine?
The IUPAC name of 8-chloro-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-7-(piperidin-1-ylmethyl)-6-(trifluoromethoxy)quinazolin-4-one;methanamine (CID 144834124) is 8-chloro-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-7-(piperidin-1-ylmethyl)-6-(trifluoromethoxy)quinazolin-4-one;methanamine.
What is the SMILES notation for 8-chloro-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-7-(piperidin-1-ylmethyl)-6-(trifluoromethoxy)quinazolin-4-one;methanamine?
The canonical SMILES for 8-chloro-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-7-(piperidin-1-ylmethyl)-6-(trifluoromethoxy)quinazolin-4-one;methanamine is CCSc1ccc(Cl)cc1Cn1cnc2c(Cl)c(CN3CCCCC3)c(OC(F)(F)F)cc2c1=O.CN.
What is the InChIKey of 8-chloro-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-7-(piperidin-1-ylmethyl)-6-(trifluoromethoxy)quinazolin-4-one;methanamine?
The InChIKey is ZWOLNPAWZSSRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2F3N3O2S.CH5N/c1-2-35-20-7-6-16(25)10-15(20)12-32-14-30-22-17(23(32)33)11-19(34-24(27,28)29)18(21(22)26)13-31-8-4-3-5-9-31;1-2/h6-7,10-11,14H,2-5,8-9,12-13H2,1H3;2H2,1H3.
What are the key properties of 8-chloro-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-7-(piperidin-1-ylmethyl)-6-(trifluoromethoxy)quinazolin-4-one;methanamine?
8-chloro-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-7-(piperidin-1-ylmethyl)-6-(trifluoromethoxy)quinazolin-4-one;methanamine has a molecular weight of 577.50 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-7-(piperidin-1-ylmethyl)-6-(trifluoromethoxy)quinazolin-4-one;methanamine is sourced from PubChem (CID 144834124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).