About [(2S)-4-(1-aminocyclopropanecarbonyl)-2-methylpiperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzimidazol-5-yl)phenyl]methanone
[(2S)-4-(1-aminocyclopropanecarbonyl)-2-methylpiperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzimidazol-5-yl)phenyl]methanone (PubChem CID 118639736) has the molecular formula C24H29N5O2
and a molecular weight of 419.53 g/mol. Its IUPAC name is [(2S)-4-(1-aminocyclopropanecarbonyl)-2-methylpiperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzimidazol-5-yl)phenyl]methanone.
Molecular Properties
| Compound Name | [(2S)-4-(1-aminocyclopropanecarbonyl)-2-methylpiperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzimidazol-5-yl)phenyl]methanone |
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| PubChem CID | 118639736 |
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| Molecular Formula | C24H29N5O2 |
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| Molecular Weight | 419.53 g/mol |
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| Exact Mass | 419.23 |
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| IUPAC Name | [(2S)-4-(1-aminocyclopropanecarbonyl)-2-methylpiperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzimidazol-5-yl)phenyl]methanone |
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| SMILES | C[C@H]1CN(C(=O)C2(N)CC2)CCN1C(=O)c1ccc(-c2ccc3c(c2)NCN3C)cc1 |
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| InChI | InChI=1S/C24H29N5O2/c1-16-14-28(23(31)24(25)9-10-24)11-12-29(16)22(30)18-5-3-17(4-6-18)19-7-8-21-20(13-19)26-15-27(21)2/h3-8,13,16,26H,9-12,14-15,25H2,1-2H3/t16-/m0/s1 |
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| InChIKey | MQPSSBIEDFWZMA-INIZCTEOSA-N |
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| XLogP | 2.34 |
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| TPSA | 81.91 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 419.53 |
| LogP ≤ 5 | 2.34 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of [(2S)-4-(1-aminocyclopropanecarbonyl)-2-methylpiperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzimidazol-5-yl)phenyl]methanone?
The IUPAC name of [(2S)-4-(1-aminocyclopropanecarbonyl)-2-methylpiperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzimidazol-5-yl)phenyl]methanone (CID 118639736) is [(2S)-4-(1-aminocyclopropanecarbonyl)-2-methylpiperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzimidazol-5-yl)phenyl]methanone.
What is the SMILES notation for [(2S)-4-(1-aminocyclopropanecarbonyl)-2-methylpiperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzimidazol-5-yl)phenyl]methanone?
The canonical SMILES for [(2S)-4-(1-aminocyclopropanecarbonyl)-2-methylpiperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzimidazol-5-yl)phenyl]methanone is C[C@H]1CN(C(=O)C2(N)CC2)CCN1C(=O)c1ccc(-c2ccc3c(c2)NCN3C)cc1.
What is the InChIKey of [(2S)-4-(1-aminocyclopropanecarbonyl)-2-methylpiperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzimidazol-5-yl)phenyl]methanone?
The InChIKey is MQPSSBIEDFWZMA-INIZCTEOSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-16-14-28(23(31)24(25)9-10-24)11-12-29(16)22(30)18-5-3-17(4-6-18)19-7-8-21-20(13-19)26-15-27(21)2/h3-8,13,16,26H,9-12,14-15,25H2,1-2H3/t16-/m0/s1.
What are the key properties of [(2S)-4-(1-aminocyclopropanecarbonyl)-2-methylpiperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzimidazol-5-yl)phenyl]methanone?
[(2S)-4-(1-aminocyclopropanecarbonyl)-2-methylpiperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzimidazol-5-yl)phenyl]methanone has a molecular weight of 419.53 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-(1-aminocyclopropanecarbonyl)-2-methylpiperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzimidazol-5-yl)phenyl]methanone is sourced from PubChem (CID 118639736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).