About N-[1-[4-[[2-(1,3-benzothiazol-2-yloxy)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
N-[1-[4-[[2-(1,3-benzothiazol-2-yloxy)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide (PubChem CID 135332129) has the molecular formula C25H23F3N6O3S
and a molecular weight of 544.56 g/mol. Its IUPAC name is N-[1-[4-[[2-(1,3-benzothiazol-2-yloxy)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide.
Molecular Properties
| Compound Name | N-[1-[4-[[2-(1,3-benzothiazol-2-yloxy)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide |
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| PubChem CID | 135332129 |
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| Molecular Formula | C25H23F3N6O3S |
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| Molecular Weight | 544.56 g/mol |
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| Exact Mass | 544.15 |
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| IUPAC Name | N-[1-[4-[[2-(1,3-benzothiazol-2-yloxy)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide |
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| SMILES | CC(=O)Nc1ccn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3Oc3nc4ccccc4s3)CC2)n1 |
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| InChI | InChI=1S/C25H23F3N6O3S/c1-16(35)29-22-8-9-34(31-22)24(36)33-12-10-32(11-13-33)15-17-6-7-18(25(26,27)28)14-20(17)37-23-30-19-4-2-3-5-21(19)38-23/h2-9,14H,10-13,15H2,1H3,(H,29,31,35) |
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| InChIKey | RWPILETXSOTCSB-UHFFFAOYSA-N |
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| XLogP | 5.05 |
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| TPSA | 92.59 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 544.56 |
| LogP ≤ 5 | 5.05 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-[1-[4-[[2-(1,3-benzothiazol-2-yloxy)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide?
The IUPAC name of N-[1-[4-[[2-(1,3-benzothiazol-2-yloxy)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide (CID 135332129) is N-[1-[4-[[2-(1,3-benzothiazol-2-yloxy)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide.
What is the SMILES notation for N-[1-[4-[[2-(1,3-benzothiazol-2-yloxy)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide?
The canonical SMILES for N-[1-[4-[[2-(1,3-benzothiazol-2-yloxy)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide is CC(=O)Nc1ccn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3Oc3nc4ccccc4s3)CC2)n1.
What is the InChIKey of N-[1-[4-[[2-(1,3-benzothiazol-2-yloxy)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide?
The InChIKey is RWPILETXSOTCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O3S/c1-16(35)29-22-8-9-34(31-22)24(36)33-12-10-32(11-13-33)15-17-6-7-18(25(26,27)28)14-20(17)37-23-30-19-4-2-3-5-21(19)38-23/h2-9,14H,10-13,15H2,1H3,(H,29,31,35).
What are the key properties of N-[1-[4-[[2-(1,3-benzothiazol-2-yloxy)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide?
N-[1-[4-[[2-(1,3-benzothiazol-2-yloxy)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide has a molecular weight of 544.56 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[2-(1,3-benzothiazol-2-yloxy)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide is sourced from PubChem (CID 135332129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).