About [6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(4-methylpyrazol-1-yl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone
[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(4-methylpyrazol-1-yl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone (PubChem CID 167565091) has the molecular formula C32H33N7O3S
and a molecular weight of 595.73 g/mol. Its IUPAC name is [6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(4-methylpyrazol-1-yl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone.
Molecular Properties
| Compound Name | [6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(4-methylpyrazol-1-yl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone |
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| PubChem CID | 167565091 |
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| Molecular Formula | C32H33N7O3S |
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| Molecular Weight | 595.73 g/mol |
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| Exact Mass | 595.24 |
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| IUPAC Name | [6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(4-methylpyrazol-1-yl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone |
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| SMILES | Cc1cnn(N2CCN(C(=O)c3cc(C(=O)N4CCCCC4)c4cc(OCc5nc6ccccc6s5)ccc4n3)CC2)c1 |
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| InChI | InChI=1S/C32H33N7O3S/c1-22-19-33-39(20-22)38-15-13-37(14-16-38)32(41)28-18-25(31(40)36-11-5-2-6-12-36)24-17-23(9-10-26(24)34-28)42-21-30-35-27-7-3-4-8-29(27)43-30/h3-4,7-10,17-20H,2,5-6,11-16,21H2,1H3 |
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| InChIKey | XJGJLHSYBZQNNI-UHFFFAOYSA-N |
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| XLogP | 4.65 |
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| TPSA | 96.69 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 595.73 |
| LogP ≤ 5 | 4.65 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of [6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(4-methylpyrazol-1-yl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone?
The IUPAC name of [6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(4-methylpyrazol-1-yl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone (CID 167565091) is [6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(4-methylpyrazol-1-yl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(4-methylpyrazol-1-yl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(4-methylpyrazol-1-yl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone is Cc1cnn(N2CCN(C(=O)c3cc(C(=O)N4CCCCC4)c4cc(OCc5nc6ccccc6s5)ccc4n3)CC2)c1.
What is the InChIKey of [6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(4-methylpyrazol-1-yl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone?
The InChIKey is XJGJLHSYBZQNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N7O3S/c1-22-19-33-39(20-22)38-15-13-37(14-16-38)32(41)28-18-25(31(40)36-11-5-2-6-12-36)24-17-23(9-10-26(24)34-28)42-21-30-35-27-7-3-4-8-29(27)43-30/h3-4,7-10,17-20H,2,5-6,11-16,21H2,1H3.
What are the key properties of [6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(4-methylpyrazol-1-yl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone?
[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(4-methylpyrazol-1-yl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone has a molecular weight of 595.73 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(4-methylpyrazol-1-yl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 167565091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).