About (1S)-1-[1-[[5-[2-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
(1S)-1-[1-[[5-[2-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol (PubChem CID 142479876) has the molecular formula C24H29N5O3
and a molecular weight of 435.53 g/mol. Its IUPAC name is (1S)-1-[1-[[5-[2-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol.
Molecular Properties
| Compound Name | (1S)-1-[1-[[5-[2-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol |
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| PubChem CID | 142479876 |
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| Molecular Formula | C24H29N5O3 |
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| Molecular Weight | 435.53 g/mol |
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| Exact Mass | 435.23 |
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| IUPAC Name | (1S)-1-[1-[[5-[2-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol |
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| SMILES | COCCN1CCN(c2ccc(C#Cc3cc(Cn4ccnc4[C@H](C)O)no3)cc2)CC1 |
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| InChI | InChI=1S/C24H29N5O3/c1-19(30)24-25-9-10-29(24)18-21-17-23(32-26-21)8-5-20-3-6-22(7-4-20)28-13-11-27(12-14-28)15-16-31-2/h3-4,6-7,9-10,17,19,30H,11-16,18H2,1-2H3/t19-/m0/s1 |
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| InChIKey | JLGHXNFFURZDSH-IBGZPJMESA-N |
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| XLogP | 2.14 |
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| TPSA | 79.79 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 32 |
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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 | 435.53 |
| LogP ≤ 5 | 2.14 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (1S)-1-[1-[[5-[2-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol?
The IUPAC name of (1S)-1-[1-[[5-[2-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol (CID 142479876) is (1S)-1-[1-[[5-[2-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol.
What is the SMILES notation for (1S)-1-[1-[[5-[2-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol?
The canonical SMILES for (1S)-1-[1-[[5-[2-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol is COCCN1CCN(c2ccc(C#Cc3cc(Cn4ccnc4[C@H](C)O)no3)cc2)CC1.
What is the InChIKey of (1S)-1-[1-[[5-[2-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol?
The InChIKey is JLGHXNFFURZDSH-IBGZPJMESA-N. The full InChI is InChI=1S/C24H29N5O3/c1-19(30)24-25-9-10-29(24)18-21-17-23(32-26-21)8-5-20-3-6-22(7-4-20)28-13-11-27(12-14-28)15-16-31-2/h3-4,6-7,9-10,17,19,30H,11-16,18H2,1-2H3/t19-/m0/s1.
What are the key properties of (1S)-1-[1-[[5-[2-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol?
(1S)-1-[1-[[5-[2-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol has a molecular weight of 435.53 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[1-[[5-[2-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol is sourced from PubChem (CID 142479876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).