About [4-[(2S)-4-[5-(1H-benzimidazol-2-yl)-3-methylpyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone
[4-[(2S)-4-[5-(1H-benzimidazol-2-yl)-3-methylpyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone (PubChem CID 58768028) has the molecular formula C30H34ClN7O
and a molecular weight of 544.10 g/mol. Its IUPAC name is [4-[(2S)-4-[5-(1H-benzimidazol-2-yl)-3-methylpyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone.
Molecular Properties
| Compound Name | [4-[(2S)-4-[5-(1H-benzimidazol-2-yl)-3-methylpyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone |
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| PubChem CID | 58768028 |
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| Molecular Formula | C30H34ClN7O |
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| Molecular Weight | 544.10 g/mol |
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| Exact Mass | 543.25 |
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| IUPAC Name | [4-[(2S)-4-[5-(1H-benzimidazol-2-yl)-3-methylpyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone |
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| SMILES | CC[C@H]1CN(c2ncc(-c3nc4ccccc4[nH]3)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1 |
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| InChI | InChI=1S/C30H34ClN7O/c1-3-23-19-37(29-20(2)33-27(18-32-29)28-34-25-6-4-5-7-26(25)35-28)16-17-38(23)24-12-14-36(15-13-24)30(39)21-8-10-22(31)11-9-21/h4-11,18,23-24H,3,12-17,19H2,1-2H3,(H,34,35)/t23-/m0/s1 |
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| InChIKey | NSIVKFVJMAJNDU-QHCPKHFHSA-N |
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| XLogP | 5.19 |
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| TPSA | 81.25 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 544.10 |
| LogP ≤ 5 | 5.19 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze [4-[(2S)-4-[5-(1H-benzimidazol-2-yl)-3-methylpyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [4-[(2S)-4-[5-(1H-benzimidazol-2-yl)-3-methylpyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [4-[(2S)-4-[5-(1H-benzimidazol-2-yl)-3-methylpyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone (CID 58768028) is [4-[(2S)-4-[5-(1H-benzimidazol-2-yl)-3-methylpyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [4-[(2S)-4-[5-(1H-benzimidazol-2-yl)-3-methylpyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [4-[(2S)-4-[5-(1H-benzimidazol-2-yl)-3-methylpyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone is CC[C@H]1CN(c2ncc(-c3nc4ccccc4[nH]3)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-[(2S)-4-[5-(1H-benzimidazol-2-yl)-3-methylpyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone?
The InChIKey is NSIVKFVJMAJNDU-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H34ClN7O/c1-3-23-19-37(29-20(2)33-27(18-32-29)28-34-25-6-4-5-7-26(25)35-28)16-17-38(23)24-12-14-36(15-13-24)30(39)21-8-10-22(31)11-9-21/h4-11,18,23-24H,3,12-17,19H2,1-2H3,(H,34,35)/t23-/m0/s1.
What are the key properties of [4-[(2S)-4-[5-(1H-benzimidazol-2-yl)-3-methylpyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone?
[4-[(2S)-4-[5-(1H-benzimidazol-2-yl)-3-methylpyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone has a molecular weight of 544.10 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-4-[5-(1H-benzimidazol-2-yl)-3-methylpyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 58768028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).