5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one;5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one

C50H76F2N8O8S2Si2 — CID 161161515

IUPAC5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one;5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one
SMILESCC(C)(C)[Si](C)(C)OC/C=C/c1cn(Cc2ccc(F)cc2)c(=O)c(N2CCN(S(C)(=O)=O)CC2)n1.CC(C)(C)[Si](C)(C)OCCCc1cn(Cc2ccc(F)cc2)c(=O)c(N2CCN(S(C)(=O)=O)CC2)n1
InChIInChI=1S/C25H39FN4O4SSi.C25H37FN4O4SSi/c2*1-25(2,3)36(5,6)34-17-7-8-22-19-29(18-20-9-11-21(26)12-10-20)24(31)23(27-22)28-13-15-30(16-14-28)35(4,32)33/h9-12,19H,7-8,13-18H2,1-6H3;7-12,19H,13-18H2,1-6H3/b;8-7+
InChIKeyUPZGNTWBLFVZSR-ILHSMLOTSA-N
MW1075.51 g/mol
LogP7.01
Rot. Bonds17

About 5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one;5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one

5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one;5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one (PubChem CID 161161515) has the molecular formula C50H76F2N8O8S2Si2 and a molecular weight of 1075.51 g/mol. Its IUPAC name is 5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one;5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one.

Molecular Properties

Compound Name5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one;5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one
PubChem CID161161515
Molecular FormulaC50H76F2N8O8S2Si2
Molecular Weight1075.51 g/mol
Exact Mass1074.47
IUPAC Name5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one;5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one
SMILESCC(C)(C)[Si](C)(C)OC/C=C/c1cn(Cc2ccc(F)cc2)c(=O)c(N2CCN(S(C)(=O)=O)CC2)n1.CC(C)(C)[Si](C)(C)OCCCc1cn(Cc2ccc(F)cc2)c(=O)c(N2CCN(S(C)(=O)=O)CC2)n1
InChIInChI=1S/C25H39FN4O4SSi.C25H37FN4O4SSi/c2*1-25(2,3)36(5,6)34-17-7-8-22-19-29(18-20-9-11-21(26)12-10-20)24(31)23(27-22)28-13-15-30(16-14-28)35(4,32)33/h9-12,19H,7-8,13-18H2,1-6H3;7-12,19H,13-18H2,1-6H3/b;8-7+
InChIKeyUPZGNTWBLFVZSR-ILHSMLOTSA-N
XLogP7.01
TPSA169.48 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001075.51
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one;5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one;5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one?
The IUPAC name of 5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one;5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one (CID 161161515) is 5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one;5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one.
What is the SMILES notation for 5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one;5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one?
The canonical SMILES for 5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one;5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one is CC(C)(C)[Si](C)(C)OC/C=C/c1cn(Cc2ccc(F)cc2)c(=O)c(N2CCN(S(C)(=O)=O)CC2)n1.CC(C)(C)[Si](C)(C)OCCCc1cn(Cc2ccc(F)cc2)c(=O)c(N2CCN(S(C)(=O)=O)CC2)n1.
What is the InChIKey of 5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one;5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one?
The InChIKey is UPZGNTWBLFVZSR-ILHSMLOTSA-N. The full InChI is InChI=1S/C25H39FN4O4SSi.C25H37FN4O4SSi/c2*1-25(2,3)36(5,6)34-17-7-8-22-19-29(18-20-9-11-21(26)12-10-20)24(31)23(27-22)28-13-15-30(16-14-28)35(4,32)33/h9-12,19H,7-8,13-18H2,1-6H3;7-12,19H,13-18H2,1-6H3/b;8-7+.
What are the key properties of 5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one;5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one?
5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one;5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one has a molecular weight of 1075.51 g/mol, XLogP of 7.01, 17 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one;5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one is sourced from PubChem (CID 161161515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).