About N-(4-chlorophenyl)-2-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide
N-(4-chlorophenyl)-2-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide (PubChem CID 23151074) has the molecular formula C25H27ClN6O2S
and a molecular weight of 511.05 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide.
Molecular Properties
| Compound Name | N-(4-chlorophenyl)-2-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide |
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| PubChem CID | 23151074 |
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| Molecular Formula | C25H27ClN6O2S |
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| Molecular Weight | 511.05 g/mol |
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| Exact Mass | 510.16 |
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| IUPAC Name | N-(4-chlorophenyl)-2-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide |
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| SMILES | CN1CCN(CC(=O)Nc2cc(CSc3ncccc3C(=O)Nc3ccc(Cl)cc3)ccn2)CC1 |
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| InChI | InChI=1S/C25H27ClN6O2S/c1-31-11-13-32(14-12-31)16-23(33)30-22-15-18(8-10-27-22)17-35-25-21(3-2-9-28-25)24(34)29-20-6-4-19(26)5-7-20/h2-10,15H,11-14,16-17H2,1H3,(H,29,34)(H,27,30,33) |
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| InChIKey | OZRJRHJKPQPJFS-UHFFFAOYSA-N |
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| XLogP | 3.86 |
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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 | 8 |
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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 | 511.05 |
| LogP ≤ 5 | 3.86 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-(4-chlorophenyl)-2-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-2-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide (CID 23151074) is N-(4-chlorophenyl)-2-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide is CN1CCN(CC(=O)Nc2cc(CSc3ncccc3C(=O)Nc3ccc(Cl)cc3)ccn2)CC1.
What is the InChIKey of N-(4-chlorophenyl)-2-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide?
The InChIKey is OZRJRHJKPQPJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O2S/c1-31-11-13-32(14-12-31)16-23(33)30-22-15-18(8-10-27-22)17-35-25-21(3-2-9-28-25)24(34)29-20-6-4-19(26)5-7-20/h2-10,15H,11-14,16-17H2,1H3,(H,29,34)(H,27,30,33).
What are the key properties of N-(4-chlorophenyl)-2-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide?
N-(4-chlorophenyl)-2-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide has a molecular weight of 511.05 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide is sourced from PubChem (CID 23151074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).