5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one

C24H36FN3O4SSi — CID 150350992

IUPAC5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one
SMILESCC(C)(C)[Si](C)(C)OCCCc1cn(Cc2ccc(F)cc2)c(=O)c(N2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C24H36FN3O4SSi/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/h8-11,18H,6-7,12-17H2,1-5H3
InChIKeyGTSSAVGERFZXLL-UHFFFAOYSA-N
MW509.72 g/mol
LogP3.62
Rot. Bonds8

About 5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one

5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one (PubChem CID 150350992) has the molecular formula C24H36FN3O4SSi and a molecular weight of 509.72 g/mol. Its IUPAC name is 5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one.

Molecular Properties

Compound Name5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one
PubChem CID150350992
Molecular FormulaC24H36FN3O4SSi
Molecular Weight509.72 g/mol
Exact Mass509.22
IUPAC Name5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one
SMILESCC(C)(C)[Si](C)(C)OCCCc1cn(Cc2ccc(F)cc2)c(=O)c(N2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C24H36FN3O4SSi/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/h8-11,18H,6-7,12-17H2,1-5H3
InChIKeyGTSSAVGERFZXLL-UHFFFAOYSA-N
XLogP3.62
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.72
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one?
The IUPAC name of 5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one (CID 150350992) is 5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one.
What is the SMILES notation for 5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one?
The canonical SMILES for 5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one is CC(C)(C)[Si](C)(C)OCCCc1cn(Cc2ccc(F)cc2)c(=O)c(N2CCS(=O)(=O)CC2)n1.
What is the InChIKey of 5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one?
The InChIKey is GTSSAVGERFZXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36FN3O4SSi/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/h8-11,18H,6-7,12-17H2,1-5H3.
What are the key properties of 5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one?
5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one has a molecular weight of 509.72 g/mol, XLogP of 3.62, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one is sourced from PubChem (CID 150350992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).