N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
C33H48FN7O5 — CID 155055914
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2nonc2CC)C2CCC(C)(C)CC2)c(F)c1
InChIInChI=1S/C33H48FN7O5/c1-7-24-29(39-46-38-24)31(44)37-28(21-11-13-33(4,5)14-12-21)30(43)35-25-10-9-22(19-23(25)34)20(3)27(36-26(42)8-2)32(45)41-17-15-40(6)16-18-41/h9-10,19-21,27-28H,7-8,11-18H2,1-6H3,(H,35,43)(H,36,42)(H,37,44)/t20-,27+,28-/m0/s1
InChIKeyRHEVXFHGWZWSNJ-UASRBLEQSA-N
MW641.79 g/mol
LogP3.50
Rot. Bonds11
About N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 155055914) has the molecular formula C33H48FN7O5 and a molecular weight of 641.79 g/mol. Its IUPAC name is N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide.
Molecular Properties
| Compound Name | N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide |
|---|---|
| PubChem CID | 155055914 |
| Molecular Formula | C33H48FN7O5 |
| Molecular Weight | 641.79 g/mol |
| Exact Mass | 641.37 |
| IUPAC Name | N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide |
| SMILES | CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2nonc2CC)C2CCC(C)(C)CC2)c(F)c1 |
| InChI | InChI=1S/C33H48FN7O5/c1-7-24-29(39-46-38-24)31(44)37-28(21-11-13-33(4,5)14-12-21)30(43)35-25-10-9-22(19-23(25)34)20(3)27(36-26(42)8-2)32(45)41-17-15-40(6)16-18-41/h9-10,19-21,27-28H,7-8,11-18H2,1-6H3,(H,35,43)(H,36,42)(H,37,44)/t20-,27+,28-/m0/s1 |
| InChIKey | RHEVXFHGWZWSNJ-UASRBLEQSA-N |
| XLogP | 3.50 |
| TPSA | 149.77 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 8 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 46 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 641.79 |
| LogP ≤ 5 | 3.50 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Frequently Asked Questions
What is the IUPAC name of N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide (CID 155055914) is N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide is CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2nonc2CC)C2CCC(C)(C)CC2)c(F)c1.
What is the InChIKey of N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is RHEVXFHGWZWSNJ-UASRBLEQSA-N. The full InChI is InChI=1S/C33H48FN7O5/c1-7-24-29(39-46-38-24)31(44)37-28(21-11-13-33(4,5)14-12-21)30(43)35-25-10-9-22(19-23(25)34)20(3)27(36-26(42)8-2)32(45)41-17-15-40(6)16-18-41/h9-10,19-21,27-28H,7-8,11-18H2,1-6H3,(H,35,43)(H,36,42)(H,37,44)/t20-,27+,28-/m0/s1.
What are the key properties of N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?
N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 641.79 g/mol, XLogP of 3.50, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 155055914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 155055914 — identifiers, structure, computed properties (public domain)
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