About [4-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone
[4-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone (PubChem CID 158906820) has the molecular formula C26H28N6O2S
and a molecular weight of 488.62 g/mol. Its IUPAC name is [4-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone.
Molecular Properties
| Compound Name | [4-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone |
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| PubChem CID | 158906820 |
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| Molecular Formula | C26H28N6O2S |
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| Molecular Weight | 488.62 g/mol |
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| Exact Mass | 488.20 |
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| IUPAC Name | [4-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone |
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| SMILES | C=C(C)Nc1ccn(C(=O)N2CCN(Cc3ccc(C)cc3Oc3nc4ccccc4s3)CC2)n1 |
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| InChI | InChI=1S/C26H28N6O2S/c1-18(2)27-24-10-11-32(29-24)26(33)31-14-12-30(13-15-31)17-20-9-8-19(3)16-22(20)34-25-28-21-6-4-5-7-23(21)35-25/h4-11,16H,1,12-15,17H2,2-3H3,(H,27,29) |
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| InChIKey | KETHAJJNKORYDG-UHFFFAOYSA-N |
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| XLogP | 5.32 |
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| TPSA | 75.52 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 488.62 |
| LogP ≤ 5 | 5.32 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of [4-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone?
The IUPAC name of [4-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone (CID 158906820) is [4-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone.
What is the SMILES notation for [4-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone?
The canonical SMILES for [4-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone is C=C(C)Nc1ccn(C(=O)N2CCN(Cc3ccc(C)cc3Oc3nc4ccccc4s3)CC2)n1.
What is the InChIKey of [4-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone?
The InChIKey is KETHAJJNKORYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2S/c1-18(2)27-24-10-11-32(29-24)26(33)31-14-12-30(13-15-31)17-20-9-8-19(3)16-22(20)34-25-28-21-6-4-5-7-23(21)35-25/h4-11,16H,1,12-15,17H2,2-3H3,(H,27,29).
What are the key properties of [4-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone?
[4-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone has a molecular weight of 488.62 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone is sourced from PubChem (CID 158906820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).