About N-[2-[[6-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]acetamide
N-[2-[[6-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 22353385) has the molecular formula C27H27ClN6O2S
and a molecular weight of 535.07 g/mol. Its IUPAC name is N-[2-[[6-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]acetamide.
Molecular Properties
| Compound Name | N-[2-[[6-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]acetamide |
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| PubChem CID | 22353385 |
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| Molecular Formula | C27H27ClN6O2S |
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| Molecular Weight | 535.07 g/mol |
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| Exact Mass | 534.16 |
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| IUPAC Name | N-[2-[[6-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]acetamide |
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| SMILES | CC(=O)NCCNc1cc(N2CCN(C(=O)c3cc4ccccc4s3)CC2)nc(-c2ccc(Cl)cc2)n1 |
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| InChI | InChI=1S/C27H27ClN6O2S/c1-18(35)29-10-11-30-24-17-25(32-26(31-24)19-6-8-21(28)9-7-19)33-12-14-34(15-13-33)27(36)23-16-20-4-2-3-5-22(20)37-23/h2-9,16-17H,10-15H2,1H3,(H,29,35)(H,30,31,32) |
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| InChIKey | UIBNRAKGSJBYPQ-UHFFFAOYSA-N |
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| XLogP | 4.52 |
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| TPSA | 90.46 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 535.07 |
| LogP ≤ 5 | 4.52 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[[6-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[6-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]acetamide (CID 22353385) is N-[2-[[6-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[6-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[6-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]acetamide is CC(=O)NCCNc1cc(N2CCN(C(=O)c3cc4ccccc4s3)CC2)nc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of N-[2-[[6-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]acetamide?
The InChIKey is UIBNRAKGSJBYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O2S/c1-18(35)29-10-11-30-24-17-25(32-26(31-24)19-6-8-21(28)9-7-19)33-12-14-34(15-13-33)27(36)23-16-20-4-2-3-5-22(20)37-23/h2-9,16-17H,10-15H2,1H3,(H,29,35)(H,30,31,32).
What are the key properties of N-[2-[[6-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]acetamide?
N-[2-[[6-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 535.07 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 22353385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).