About N-[4-[6-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyanopyrimidin-4-yl]phenyl]acetamide
N-[4-[6-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyanopyrimidin-4-yl]phenyl]acetamide (PubChem CID 90654603) has the molecular formula C23H17ClN6OS2
and a molecular weight of 493.02 g/mol. Its IUPAC name is N-[4-[6-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyanopyrimidin-4-yl]phenyl]acetamide.
Molecular Properties
| Compound Name | N-[4-[6-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyanopyrimidin-4-yl]phenyl]acetamide |
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| PubChem CID | 90654603 |
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| Molecular Formula | C23H17ClN6OS2 |
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| Molecular Weight | 493.02 g/mol |
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| Exact Mass | 492.06 |
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| IUPAC Name | N-[4-[6-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyanopyrimidin-4-yl]phenyl]acetamide |
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| SMILES | CC(=O)Nc1ccc(-c2nc(SCc3csc(-c4ccc(Cl)cc4)n3)nc(N)c2C#N)cc1 |
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| InChI | InChI=1S/C23H17ClN6OS2/c1-13(31)27-17-8-4-14(5-9-17)20-19(10-25)21(26)30-23(29-20)33-12-18-11-32-22(28-18)15-2-6-16(24)7-3-15/h2-9,11H,12H2,1H3,(H,27,31)(H2,26,29,30) |
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| InChIKey | PQSBBFMDPXAVHT-UHFFFAOYSA-N |
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| XLogP | 5.63 |
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| TPSA | 117.58 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 493.02 |
| LogP ≤ 5 | 5.63 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[6-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyanopyrimidin-4-yl]phenyl]acetamide?
The IUPAC name of N-[4-[6-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyanopyrimidin-4-yl]phenyl]acetamide (CID 90654603) is N-[4-[6-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyanopyrimidin-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[6-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyanopyrimidin-4-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[6-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyanopyrimidin-4-yl]phenyl]acetamide is CC(=O)Nc1ccc(-c2nc(SCc3csc(-c4ccc(Cl)cc4)n3)nc(N)c2C#N)cc1.
What is the InChIKey of N-[4-[6-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyanopyrimidin-4-yl]phenyl]acetamide?
The InChIKey is PQSBBFMDPXAVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN6OS2/c1-13(31)27-17-8-4-14(5-9-17)20-19(10-25)21(26)30-23(29-20)33-12-18-11-32-22(28-18)15-2-6-16(24)7-3-15/h2-9,11H,12H2,1H3,(H,27,31)(H2,26,29,30).
What are the key properties of N-[4-[6-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyanopyrimidin-4-yl]phenyl]acetamide?
N-[4-[6-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyanopyrimidin-4-yl]phenyl]acetamide has a molecular weight of 493.02 g/mol, XLogP of 5.63, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyanopyrimidin-4-yl]phenyl]acetamide is sourced from PubChem (CID 90654603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).