About [1-[4-[2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] acetate
[1-[4-[2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] acetate (PubChem CID 68519098) has the molecular formula C24H26ClN7O3S2
and a molecular weight of 560.11 g/mol. Its IUPAC name is [1-[4-[2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] acetate.
Molecular Properties
| Compound Name | [1-[4-[2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] acetate |
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| PubChem CID | 68519098 |
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| Molecular Formula | C24H26ClN7O3S2 |
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| Molecular Weight | 560.11 g/mol |
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| Exact Mass | 559.12 |
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| IUPAC Name | [1-[4-[2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] acetate |
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| SMILES | CC(=O)OC(C)C(=O)N1CCC(CCn2c(Sc3nc4cccc(Cl)c4s3)nc3c(N)ncnc32)CC1 |
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| InChI | InChI=1S/C24H26ClN7O3S2/c1-13(35-14(2)33)22(34)31-9-6-15(7-10-31)8-11-32-21-18(20(26)27-12-28-21)30-23(32)37-24-29-17-5-3-4-16(25)19(17)36-24/h3-5,12-13,15H,6-11H2,1-2H3,(H2,26,27,28) |
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| InChIKey | NLZFGTKVXJZPEH-UHFFFAOYSA-N |
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| XLogP | 4.40 |
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| TPSA | 129.12 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 560.11 |
| LogP ≤ 5 | 4.40 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 11 |
Analyze [1-[4-[2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] acetate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [1-[4-[2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] acetate?
The IUPAC name of [1-[4-[2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] acetate (CID 68519098) is [1-[4-[2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [1-[4-[2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] acetate?
The canonical SMILES for [1-[4-[2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] acetate is CC(=O)OC(C)C(=O)N1CCC(CCn2c(Sc3nc4cccc(Cl)c4s3)nc3c(N)ncnc32)CC1.
What is the InChIKey of [1-[4-[2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] acetate?
The InChIKey is NLZFGTKVXJZPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN7O3S2/c1-13(35-14(2)33)22(34)31-9-6-15(7-10-31)8-11-32-21-18(20(26)27-12-28-21)30-23(32)37-24-29-17-5-3-4-16(25)19(17)36-24/h3-5,12-13,15H,6-11H2,1-2H3,(H2,26,27,28).
What are the key properties of [1-[4-[2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] acetate?
[1-[4-[2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] acetate has a molecular weight of 560.11 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 68519098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).