About 5-(benzylamino)-1-[[2-ethenyl-3-(methylideneamino)phenyl]methyl]-4-[2-[[3-(6-morpholin-4-yl-2-pyridinyl)-1,2-oxazol-5-yl]methylamino]acetyl]piperazin-2-one
5-(benzylamino)-1-[[2-ethenyl-3-(methylideneamino)phenyl]methyl]-4-[2-[[3-(6-morpholin-4-yl-2-pyridinyl)-1,2-oxazol-5-yl]methylamino]acetyl]piperazin-2-one (PubChem CID 156853526) has the molecular formula C36H40N8O4
and a molecular weight of 648.77 g/mol. Its IUPAC name is 5-(benzylamino)-1-[[2-ethenyl-3-(methylideneamino)phenyl]methyl]-4-[2-[[3-(6-morpholin-4-yl-2-pyridinyl)-1,2-oxazol-5-yl]methylamino]acetyl]piperazin-2-one.
Molecular Properties
| Compound Name | 5-(benzylamino)-1-[[2-ethenyl-3-(methylideneamino)phenyl]methyl]-4-[2-[[3-(6-morpholin-4-yl-2-pyridinyl)-1,2-oxazol-5-yl]methylamino]acetyl]piperazin-2-one |
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| PubChem CID | 156853526 |
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| Molecular Formula | C36H40N8O4 |
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| Molecular Weight | 648.77 g/mol |
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| Exact Mass | 648.32 |
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| IUPAC Name | 5-(benzylamino)-1-[[2-ethenyl-3-(methylideneamino)phenyl]methyl]-4-[2-[[3-(6-morpholin-4-yl-2-pyridinyl)-1,2-oxazol-5-yl]methylamino]acetyl]piperazin-2-one |
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| SMILES | C=Cc1c(CN2CC(NCc3ccccc3)N(C(=O)CNCc3cc(-c4cccc(N5CCOCC5)n4)no3)CC2=O)cccc1N=C |
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| InChI | InChI=1S/C36H40N8O4/c1-3-29-27(11-7-12-30(29)37-2)23-43-24-34(39-20-26-9-5-4-6-10-26)44(25-36(43)46)35(45)22-38-21-28-19-32(41-48-28)31-13-8-14-33(40-31)42-15-17-47-18-16-42/h3-14,19,34,38-39H,1-2,15-18,20-25H2 |
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| InChIKey | QCFVEGRFEDUGLD-UHFFFAOYSA-N |
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| XLogP | 3.62 |
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| TPSA | 128.43 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 648.77 |
| LogP ≤ 5 | 3.62 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Analyze 5-(benzylamino)-1-[[2-ethenyl-3-(methylideneamino)phenyl]methyl]-4-[2-[[3-(6-morpholin-4-yl-2-pyridinyl)-1,2-oxazol-5-yl]methylamino]acetyl]piperazin-2-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 5-(benzylamino)-1-[[2-ethenyl-3-(methylideneamino)phenyl]methyl]-4-[2-[[3-(6-morpholin-4-yl-2-pyridinyl)-1,2-oxazol-5-yl]methylamino]acetyl]piperazin-2-one?
The IUPAC name of 5-(benzylamino)-1-[[2-ethenyl-3-(methylideneamino)phenyl]methyl]-4-[2-[[3-(6-morpholin-4-yl-2-pyridinyl)-1,2-oxazol-5-yl]methylamino]acetyl]piperazin-2-one (CID 156853526) is 5-(benzylamino)-1-[[2-ethenyl-3-(methylideneamino)phenyl]methyl]-4-[2-[[3-(6-morpholin-4-yl-2-pyridinyl)-1,2-oxazol-5-yl]methylamino]acetyl]piperazin-2-one.
What is the SMILES notation for 5-(benzylamino)-1-[[2-ethenyl-3-(methylideneamino)phenyl]methyl]-4-[2-[[3-(6-morpholin-4-yl-2-pyridinyl)-1,2-oxazol-5-yl]methylamino]acetyl]piperazin-2-one?
The canonical SMILES for 5-(benzylamino)-1-[[2-ethenyl-3-(methylideneamino)phenyl]methyl]-4-[2-[[3-(6-morpholin-4-yl-2-pyridinyl)-1,2-oxazol-5-yl]methylamino]acetyl]piperazin-2-one is C=Cc1c(CN2CC(NCc3ccccc3)N(C(=O)CNCc3cc(-c4cccc(N5CCOCC5)n4)no3)CC2=O)cccc1N=C.
What is the InChIKey of 5-(benzylamino)-1-[[2-ethenyl-3-(methylideneamino)phenyl]methyl]-4-[2-[[3-(6-morpholin-4-yl-2-pyridinyl)-1,2-oxazol-5-yl]methylamino]acetyl]piperazin-2-one?
The InChIKey is QCFVEGRFEDUGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N8O4/c1-3-29-27(11-7-12-30(29)37-2)23-43-24-34(39-20-26-9-5-4-6-10-26)44(25-36(43)46)35(45)22-38-21-28-19-32(41-48-28)31-13-8-14-33(40-31)42-15-17-47-18-16-42/h3-14,19,34,38-39H,1-2,15-18,20-25H2.
What are the key properties of 5-(benzylamino)-1-[[2-ethenyl-3-(methylideneamino)phenyl]methyl]-4-[2-[[3-(6-morpholin-4-yl-2-pyridinyl)-1,2-oxazol-5-yl]methylamino]acetyl]piperazin-2-one?
5-(benzylamino)-1-[[2-ethenyl-3-(methylideneamino)phenyl]methyl]-4-[2-[[3-(6-morpholin-4-yl-2-pyridinyl)-1,2-oxazol-5-yl]methylamino]acetyl]piperazin-2-one has a molecular weight of 648.77 g/mol, XLogP of 3.62, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzylamino)-1-[[2-ethenyl-3-(methylideneamino)phenyl]methyl]-4-[2-[[3-(6-morpholin-4-yl-2-pyridinyl)-1,2-oxazol-5-yl]methylamino]acetyl]piperazin-2-one is sourced from PubChem (CID 156853526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).