About [6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(4-fluoropyrazol-1-yl)piperidine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone
[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(4-fluoropyrazol-1-yl)piperidine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone (PubChem CID 164830129) 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-(4-fluoropyrazol-1-yl)piperidine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone.
Molecular Properties
| Compound Name | [6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(4-fluoropyrazol-1-yl)piperidine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone |
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| PubChem CID | 164830129 |
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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-(4-fluoropyrazol-1-yl)piperidine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone |
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| SMILES | O=C(c1cc(C(=O)N2CCCCC2)c2cc(OCc3nc4ccccc4s3)ccc2n1)N1CCC(n2cc(F)cn2)CC1 |
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| InChI | InChI=1S/C32H31FN6O3S/c33-21-18-34-39(19-21)22-10-14-38(15-11-22)32(41)28-17-25(31(40)37-12-4-1-5-13-37)24-16-23(8-9-26(24)35-28)42-20-30-36-27-6-2-3-7-29(27)43-30/h2-3,6-9,16-19,22H,1,4-5,10-15,20H2 |
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| InChIKey | AEXNZRRZNBCDMF-UHFFFAOYSA-N |
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| XLogP | 5.86 |
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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 | 5.86 |
| 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-(4-fluoropyrazol-1-yl)piperidine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone?
The IUPAC name of [6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(4-fluoropyrazol-1-yl)piperidine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone (CID 164830129) is [6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(4-fluoropyrazol-1-yl)piperidine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(4-fluoropyrazol-1-yl)piperidine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(4-fluoropyrazol-1-yl)piperidine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone is O=C(c1cc(C(=O)N2CCCCC2)c2cc(OCc3nc4ccccc4s3)ccc2n1)N1CCC(n2cc(F)cn2)CC1.
What is the InChIKey of [6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(4-fluoropyrazol-1-yl)piperidine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone?
The InChIKey is AEXNZRRZNBCDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN6O3S/c33-21-18-34-39(19-21)22-10-14-38(15-11-22)32(41)28-17-25(31(40)37-12-4-1-5-13-37)24-16-23(8-9-26(24)35-28)42-20-30-36-27-6-2-3-7-29(27)43-30/h2-3,6-9,16-19,22H,1,4-5,10-15,20H2.
What are the key properties of [6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(4-fluoropyrazol-1-yl)piperidine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone?
[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(4-fluoropyrazol-1-yl)piperidine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone has a molecular weight of 598.70 g/mol, XLogP of 5.86, 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-(4-fluoropyrazol-1-yl)piperidine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 164830129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).