About [[(1S)-1-[2-(4-butoxycarbonylpiperazin-1-yl)pyrimidin-5-yl]-1-(4-fluorophenyl)ethyl]amino]-tert-butyl-oxidosulfanium
[[(1S)-1-[2-(4-butoxycarbonylpiperazin-1-yl)pyrimidin-5-yl]-1-(4-fluorophenyl)ethyl]amino]-tert-butyl-oxidosulfanium (PubChem CID 175717085) has the molecular formula C25H36FN5O3S
and a molecular weight of 505.66 g/mol. Its IUPAC name is [[(1S)-1-[2-(4-butoxycarbonylpiperazin-1-yl)pyrimidin-5-yl]-1-(4-fluorophenyl)ethyl]amino]-tert-butyl-oxidosulfanium.
Molecular Properties
| Compound Name | [[(1S)-1-[2-(4-butoxycarbonylpiperazin-1-yl)pyrimidin-5-yl]-1-(4-fluorophenyl)ethyl]amino]-tert-butyl-oxidosulfanium |
|---|
| PubChem CID | 175717085 |
|---|
| Molecular Formula | C25H36FN5O3S |
|---|
| Molecular Weight | 505.66 g/mol |
|---|
| Exact Mass | 505.25 |
|---|
| IUPAC Name | [[(1S)-1-[2-(4-butoxycarbonylpiperazin-1-yl)pyrimidin-5-yl]-1-(4-fluorophenyl)ethyl]amino]-tert-butyl-oxidosulfanium |
|---|
| SMILES | CCCCOC(=O)N1CCN(c2ncc([C@@](C)(N[S+]([O-])C(C)(C)C)c3ccc(F)cc3)cn2)CC1 |
|---|
| InChI | InChI=1S/C25H36FN5O3S/c1-6-7-16-34-23(32)31-14-12-30(13-15-31)22-27-17-20(18-28-22)25(5,29-35(33)24(2,3)4)19-8-10-21(26)11-9-19/h8-11,17-18,29H,6-7,12-16H2,1-5H3/t25-,35?/m0/s1 |
|---|
| InChIKey | JASPDRWVQNTLEG-LLIHCOLESA-N |
|---|
| XLogP | 3.99 |
|---|
| TPSA | 93.65 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 505.66 |
| LogP ≤ 5 | 3.99 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'} |
|---|
Analyze [[(1S)-1-[2-(4-butoxycarbonylpiperazin-1-yl)pyrimidin-5-yl]-1-(4-fluorophenyl)ethyl]amino]-tert-butyl-oxidosulfanium with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of [[(1S)-1-[2-(4-butoxycarbonylpiperazin-1-yl)pyrimidin-5-yl]-1-(4-fluorophenyl)ethyl]amino]-tert-butyl-oxidosulfanium?
The IUPAC name of [[(1S)-1-[2-(4-butoxycarbonylpiperazin-1-yl)pyrimidin-5-yl]-1-(4-fluorophenyl)ethyl]amino]-tert-butyl-oxidosulfanium (CID 175717085) is [[(1S)-1-[2-(4-butoxycarbonylpiperazin-1-yl)pyrimidin-5-yl]-1-(4-fluorophenyl)ethyl]amino]-tert-butyl-oxidosulfanium.
What is the SMILES notation for [[(1S)-1-[2-(4-butoxycarbonylpiperazin-1-yl)pyrimidin-5-yl]-1-(4-fluorophenyl)ethyl]amino]-tert-butyl-oxidosulfanium?
The canonical SMILES for [[(1S)-1-[2-(4-butoxycarbonylpiperazin-1-yl)pyrimidin-5-yl]-1-(4-fluorophenyl)ethyl]amino]-tert-butyl-oxidosulfanium is CCCCOC(=O)N1CCN(c2ncc([C@@](C)(N[S+]([O-])C(C)(C)C)c3ccc(F)cc3)cn2)CC1.
What is the InChIKey of [[(1S)-1-[2-(4-butoxycarbonylpiperazin-1-yl)pyrimidin-5-yl]-1-(4-fluorophenyl)ethyl]amino]-tert-butyl-oxidosulfanium?
The InChIKey is JASPDRWVQNTLEG-LLIHCOLESA-N. The full InChI is InChI=1S/C25H36FN5O3S/c1-6-7-16-34-23(32)31-14-12-30(13-15-31)22-27-17-20(18-28-22)25(5,29-35(33)24(2,3)4)19-8-10-21(26)11-9-19/h8-11,17-18,29H,6-7,12-16H2,1-5H3/t25-,35?/m0/s1.
What are the key properties of [[(1S)-1-[2-(4-butoxycarbonylpiperazin-1-yl)pyrimidin-5-yl]-1-(4-fluorophenyl)ethyl]amino]-tert-butyl-oxidosulfanium?
[[(1S)-1-[2-(4-butoxycarbonylpiperazin-1-yl)pyrimidin-5-yl]-1-(4-fluorophenyl)ethyl]amino]-tert-butyl-oxidosulfanium has a molecular weight of 505.66 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1S)-1-[2-(4-butoxycarbonylpiperazin-1-yl)pyrimidin-5-yl]-1-(4-fluorophenyl)ethyl]amino]-tert-butyl-oxidosulfanium is sourced from PubChem (CID 175717085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).