About [6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-(4-fluoropiperidin-1-yl)methanone
[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-(4-fluoropiperidin-1-yl)methanone (PubChem CID 155343613) has the molecular formula C32H31FN6O3S
and a molecular weight of 598.70 g/mol. Its IUPAC name is [6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-(4-fluoropiperidin-1-yl)methanone.
Molecular Properties
| Compound Name | [6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-(4-fluoropiperidin-1-yl)methanone |
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| PubChem CID | 155343613 |
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| Molecular Formula | C32H31FN6O3S |
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| Molecular Weight | 598.70 g/mol |
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| Exact Mass | 598.22 |
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| IUPAC Name | [6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-(4-fluoropiperidin-1-yl)methanone |
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| SMILES | O=C(c1cc(C(=O)N2CCC(F)CC2)c2cc(OCc3nc4ccccc4s3)ccc2n1)N1CCC(n2cccn2)CC1 |
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| InChI | InChI=1S/C32H31FN6O3S/c33-21-8-14-37(15-9-21)31(40)25-19-28(32(41)38-16-10-22(11-17-38)39-13-3-12-34-39)35-26-7-6-23(18-24(25)26)42-20-30-36-27-4-1-2-5-29(27)43-30/h1-7,12-13,18-19,21-22H,8-11,14-17,20H2 |
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| InChIKey | LHDSVRMDXZFNBC-UHFFFAOYSA-N |
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| XLogP | 5.67 |
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| TPSA | 93.45 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 598.70 |
| LogP ≤ 5 | 5.67 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of [6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-(4-fluoropiperidin-1-yl)methanone?
The IUPAC name of [6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-(4-fluoropiperidin-1-yl)methanone (CID 155343613) is [6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-(4-fluoropiperidin-1-yl)methanone.
What is the SMILES notation for [6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-(4-fluoropiperidin-1-yl)methanone?
The canonical SMILES for [6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-(4-fluoropiperidin-1-yl)methanone is O=C(c1cc(C(=O)N2CCC(F)CC2)c2cc(OCc3nc4ccccc4s3)ccc2n1)N1CCC(n2cccn2)CC1.
What is the InChIKey of [6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-(4-fluoropiperidin-1-yl)methanone?
The InChIKey is LHDSVRMDXZFNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN6O3S/c33-21-8-14-37(15-9-21)31(40)25-19-28(32(41)38-16-10-22(11-17-38)39-13-3-12-34-39)35-26-7-6-23(18-24(25)26)42-20-30-36-27-4-1-2-5-29(27)43-30/h1-7,12-13,18-19,21-22H,8-11,14-17,20H2.
What are the key properties of [6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-(4-fluoropiperidin-1-yl)methanone?
[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-(4-fluoropiperidin-1-yl)methanone has a molecular weight of 598.70 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-(4-fluoropiperidin-1-yl)methanone is sourced from PubChem (CID 155343613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).