About N-[[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-4-methyl-1,3-thiazol-2-amine
N-[[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-4-methyl-1,3-thiazol-2-amine (PubChem CID 59484307) has the molecular formula C25H23ClN6OS
and a molecular weight of 491.02 g/mol. Its IUPAC name is N-[[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-4-methyl-1,3-thiazol-2-amine.
Molecular Properties
| Compound Name | N-[[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-4-methyl-1,3-thiazol-2-amine |
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| PubChem CID | 59484307 |
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| Molecular Formula | C25H23ClN6OS |
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| Molecular Weight | 491.02 g/mol |
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| Exact Mass | 490.13 |
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| IUPAC Name | N-[[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-4-methyl-1,3-thiazol-2-amine |
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| SMILES | Cc1csc(NCc2cncc(Cl)c2COc2cccc3c(-c4ccnn4C)cc(C)nc23)n1 |
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| InChI | InChI=1S/C25H23ClN6OS/c1-15-9-19(22-7-8-29-32(22)3)18-5-4-6-23(24(18)30-15)33-13-20-17(10-27-12-21(20)26)11-28-25-31-16(2)14-34-25/h4-10,12,14H,11,13H2,1-3H3,(H,28,31) |
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| InChIKey | SSGKXIHSYZDTBW-UHFFFAOYSA-N |
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| XLogP | 5.95 |
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| TPSA | 77.75 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 491.02 |
| LogP ≤ 5 | 5.95 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-[[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-4-methyl-1,3-thiazol-2-amine?
The IUPAC name of N-[[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-4-methyl-1,3-thiazol-2-amine (CID 59484307) is N-[[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-4-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-4-methyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-4-methyl-1,3-thiazol-2-amine is Cc1csc(NCc2cncc(Cl)c2COc2cccc3c(-c4ccnn4C)cc(C)nc23)n1.
What is the InChIKey of N-[[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-4-methyl-1,3-thiazol-2-amine?
The InChIKey is SSGKXIHSYZDTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6OS/c1-15-9-19(22-7-8-29-32(22)3)18-5-4-6-23(24(18)30-15)33-13-20-17(10-27-12-21(20)26)11-28-25-31-16(2)14-34-25/h4-10,12,14H,11,13H2,1-3H3,(H,28,31).
What are the key properties of N-[[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-4-methyl-1,3-thiazol-2-amine?
N-[[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-4-methyl-1,3-thiazol-2-amine has a molecular weight of 491.02 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-4-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 59484307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).