About [4-[5-[(1S)-1-aminoethyl]-2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-oxazole-4-carbonyl]piperazin-1-yl]-cyclopropylmethanone
[4-[5-[(1S)-1-aminoethyl]-2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-oxazole-4-carbonyl]piperazin-1-yl]-cyclopropylmethanone (PubChem CID 118934982) has the molecular formula C28H32N4O5
and a molecular weight of 504.59 g/mol. Its IUPAC name is [4-[5-[(1S)-1-aminoethyl]-2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-oxazole-4-carbonyl]piperazin-1-yl]-cyclopropylmethanone.
Molecular Properties
| Compound Name | [4-[5-[(1S)-1-aminoethyl]-2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-oxazole-4-carbonyl]piperazin-1-yl]-cyclopropylmethanone |
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| PubChem CID | 118934982 |
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| Molecular Formula | C28H32N4O5 |
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| Molecular Weight | 504.59 g/mol |
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| Exact Mass | 504.24 |
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| IUPAC Name | [4-[5-[(1S)-1-aminoethyl]-2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-oxazole-4-carbonyl]piperazin-1-yl]-cyclopropylmethanone |
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| SMILES | COc1ccc(-c2nc(C(=O)N3CCN(C(=O)C4CC4)CC3)c([C@H](C)N)o2)cc1OCc1ccccc1 |
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| InChI | InChI=1S/C28H32N4O5/c1-18(29)25-24(28(34)32-14-12-31(13-15-32)27(33)20-8-9-20)30-26(37-25)21-10-11-22(35-2)23(16-21)36-17-19-6-4-3-5-7-19/h3-7,10-11,16,18,20H,8-9,12-15,17,29H2,1-2H3/t18-/m0/s1 |
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| InChIKey | KOELAQDJTARUDU-SFHVURJKSA-N |
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| XLogP | 3.64 |
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| TPSA | 111.13 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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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 | 504.59 |
| LogP ≤ 5 | 3.64 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [4-[5-[(1S)-1-aminoethyl]-2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-oxazole-4-carbonyl]piperazin-1-yl]-cyclopropylmethanone?
The IUPAC name of [4-[5-[(1S)-1-aminoethyl]-2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-oxazole-4-carbonyl]piperazin-1-yl]-cyclopropylmethanone (CID 118934982) is [4-[5-[(1S)-1-aminoethyl]-2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-oxazole-4-carbonyl]piperazin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [4-[5-[(1S)-1-aminoethyl]-2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-oxazole-4-carbonyl]piperazin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [4-[5-[(1S)-1-aminoethyl]-2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-oxazole-4-carbonyl]piperazin-1-yl]-cyclopropylmethanone is COc1ccc(-c2nc(C(=O)N3CCN(C(=O)C4CC4)CC3)c([C@H](C)N)o2)cc1OCc1ccccc1.
What is the InChIKey of [4-[5-[(1S)-1-aminoethyl]-2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-oxazole-4-carbonyl]piperazin-1-yl]-cyclopropylmethanone?
The InChIKey is KOELAQDJTARUDU-SFHVURJKSA-N. The full InChI is InChI=1S/C28H32N4O5/c1-18(29)25-24(28(34)32-14-12-31(13-15-32)27(33)20-8-9-20)30-26(37-25)21-10-11-22(35-2)23(16-21)36-17-19-6-4-3-5-7-19/h3-7,10-11,16,18,20H,8-9,12-15,17,29H2,1-2H3/t18-/m0/s1.
What are the key properties of [4-[5-[(1S)-1-aminoethyl]-2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-oxazole-4-carbonyl]piperazin-1-yl]-cyclopropylmethanone?
[4-[5-[(1S)-1-aminoethyl]-2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-oxazole-4-carbonyl]piperazin-1-yl]-cyclopropylmethanone has a molecular weight of 504.59 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[(1S)-1-aminoethyl]-2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-oxazole-4-carbonyl]piperazin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 118934982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).