5-bromo-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one;5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one;tert-butyl-dimethyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]silane

C54H80BBrF2N6O10S2Si2 — CID 158443112

IUPAC5-bromo-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one;5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one;tert-butyl-dimethyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]silane
SMILESCC(C)(C)[Si](C)(C)OC/C=C/c1cn(Cc2ccc(F)cc2)c(=O)c(N2CCS(=O)(=O)CC2)n1.CC1(C)OB(/C=C/CO[Si](C)(C)C(C)(C)C)OC1(C)C.O=c1c(N2CCS(=O)(=O)CC2)nc(Br)cn1Cc1ccc(F)cc1
InChIInChI=1S/C24H34FN3O4SSi.C15H31BO3Si.C15H15BrFN3O3S/c1-24(2,3)34(4,5)32-14-6-7-21-18-28(17-19-8-10-20(25)11-9-19)23(29)22(26-21)27-12-15-33(30,31)16-13-27;1-13(2,3)20(8,9)17-12-10-11-16-18-14(4,5)15(6,7)19-16;16-13-10-20(9-11-1-3-12(17)4-2-11)15(21)14(18-13)19-5-7-24(22,23)8-6-19/h6-11,18H,12-17H2,1-5H3;10-11H,12H2,1-9H3;1-4,10H,5-9H2/b7-6+;11-10+;
InChIKeyHDBFXFVZWDDIDW-GWOONEFFSA-N
MW1222.28 g/mol
LogP9.32
Rot. Bonds14

About 5-bromo-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one;5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one;tert-butyl-dimethyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]silane

5-bromo-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one;5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one;tert-butyl-dimethyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]silane (PubChem CID 158443112) has the molecular formula C54H80BBrF2N6O10S2Si2 and a molecular weight of 1222.28 g/mol. Its IUPAC name is 5-bromo-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one;5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one;tert-butyl-dimethyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]silane.

Molecular Properties

Compound Name5-bromo-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one;5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one;tert-butyl-dimethyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]silane
PubChem CID158443112
Molecular FormulaC54H80BBrF2N6O10S2Si2
Molecular Weight1222.28 g/mol
Exact Mass1220.42
IUPAC Name5-bromo-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one;5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one;tert-butyl-dimethyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]silane
SMILESCC(C)(C)[Si](C)(C)OC/C=C/c1cn(Cc2ccc(F)cc2)c(=O)c(N2CCS(=O)(=O)CC2)n1.CC1(C)OB(/C=C/CO[Si](C)(C)C(C)(C)C)OC1(C)C.O=c1c(N2CCS(=O)(=O)CC2)nc(Br)cn1Cc1ccc(F)cc1
InChIInChI=1S/C24H34FN3O4SSi.C15H31BO3Si.C15H15BrFN3O3S/c1-24(2,3)34(4,5)32-14-6-7-21-18-28(17-19-8-10-20(25)11-9-19)23(29)22(26-21)27-12-15-33(30,31)16-13-27;1-13(2,3)20(8,9)17-12-10-11-16-18-14(4,5)15(6,7)19-16;16-13-10-20(9-11-1-3-12(17)4-2-11)15(21)14(18-13)19-5-7-24(22,23)8-6-19/h6-11,18H,12-17H2,1-5H3;10-11H,12H2,1-9H3;1-4,10H,5-9H2/b7-6+;11-10+;
InChIKeyHDBFXFVZWDDIDW-GWOONEFFSA-N
XLogP9.32
TPSA181.46 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001222.28
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 5-bromo-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one;5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one;tert-butyl-dimethyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]silane 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 5-bromo-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one;5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one;tert-butyl-dimethyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]silane?
The IUPAC name of 5-bromo-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one;5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one;tert-butyl-dimethyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]silane (CID 158443112) is 5-bromo-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one;5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one;tert-butyl-dimethyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]silane.
What is the SMILES notation for 5-bromo-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one;5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one;tert-butyl-dimethyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]silane?
The canonical SMILES for 5-bromo-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one;5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one;tert-butyl-dimethyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]silane is CC(C)(C)[Si](C)(C)OC/C=C/c1cn(Cc2ccc(F)cc2)c(=O)c(N2CCS(=O)(=O)CC2)n1.CC1(C)OB(/C=C/CO[Si](C)(C)C(C)(C)C)OC1(C)C.O=c1c(N2CCS(=O)(=O)CC2)nc(Br)cn1Cc1ccc(F)cc1.
What is the InChIKey of 5-bromo-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one;5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one;tert-butyl-dimethyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]silane?
The InChIKey is HDBFXFVZWDDIDW-GWOONEFFSA-N. The full InChI is InChI=1S/C24H34FN3O4SSi.C15H31BO3Si.C15H15BrFN3O3S/c1-24(2,3)34(4,5)32-14-6-7-21-18-28(17-19-8-10-20(25)11-9-19)23(29)22(26-21)27-12-15-33(30,31)16-13-27;1-13(2,3)20(8,9)17-12-10-11-16-18-14(4,5)15(6,7)19-16;16-13-10-20(9-11-1-3-12(17)4-2-11)15(21)14(18-13)19-5-7-24(22,23)8-6-19/h6-11,18H,12-17H2,1-5H3;10-11H,12H2,1-9H3;1-4,10H,5-9H2/b7-6+;11-10+;.
What are the key properties of 5-bromo-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one;5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one;tert-butyl-dimethyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]silane?
5-bromo-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one;5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one;tert-butyl-dimethyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]silane has a molecular weight of 1222.28 g/mol, XLogP of 9.32, 14 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one;5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one;tert-butyl-dimethyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]silane is sourced from PubChem (CID 158443112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).