1-[1-(2,4-difluorophenyl)-2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione

C29H33F2N3O4S — CID 10289722

IUPAC1-[1-(2,4-difluorophenyl)-2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione
SMILESCC(C)CC1C(=O)NC(C2Cc3ccccc3C2)C(=O)N1C(C(=O)N1CCS(=O)CC1)c1ccc(F)cc1F
InChIInChI=1S/C29H33F2N3O4S/c1-17(2)13-24-27(35)32-25(20-14-18-5-3-4-6-19(18)15-20)28(36)34(24)26(22-8-7-21(30)16-23(22)31)29(37)33-9-11-39(38)12-10-33/h3-8,16-17,20,24-26H,9-15H2,1-2H3,(H,32,35)
InChIKeyINVGJCCESVWTMX-UHFFFAOYSA-N
MW557.66 g/mol
LogP2.75
Rot. Bonds6

About 1-[1-(2,4-difluorophenyl)-2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione

1-[1-(2,4-difluorophenyl)-2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione (PubChem CID 10289722) has the molecular formula C29H33F2N3O4S and a molecular weight of 557.66 g/mol. Its IUPAC name is 1-[1-(2,4-difluorophenyl)-2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione.

Molecular Properties

Compound Name1-[1-(2,4-difluorophenyl)-2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione
PubChem CID10289722
Molecular FormulaC29H33F2N3O4S
Molecular Weight557.66 g/mol
Exact Mass557.22
IUPAC Name1-[1-(2,4-difluorophenyl)-2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione
SMILESCC(C)CC1C(=O)NC(C2Cc3ccccc3C2)C(=O)N1C(C(=O)N1CCS(=O)CC1)c1ccc(F)cc1F
InChIInChI=1S/C29H33F2N3O4S/c1-17(2)13-24-27(35)32-25(20-14-18-5-3-4-6-19(18)15-20)28(36)34(24)26(22-8-7-21(30)16-23(22)31)29(37)33-9-11-39(38)12-10-33/h3-8,16-17,20,24-26H,9-15H2,1-2H3,(H,32,35)
InChIKeyINVGJCCESVWTMX-UHFFFAOYSA-N
XLogP2.75
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.66
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[1-(2,4-difluorophenyl)-2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-difluorophenyl)-2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione?
The IUPAC name of 1-[1-(2,4-difluorophenyl)-2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione (CID 10289722) is 1-[1-(2,4-difluorophenyl)-2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione.
What is the SMILES notation for 1-[1-(2,4-difluorophenyl)-2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione?
The canonical SMILES for 1-[1-(2,4-difluorophenyl)-2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione is CC(C)CC1C(=O)NC(C2Cc3ccccc3C2)C(=O)N1C(C(=O)N1CCS(=O)CC1)c1ccc(F)cc1F.
What is the InChIKey of 1-[1-(2,4-difluorophenyl)-2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione?
The InChIKey is INVGJCCESVWTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N3O4S/c1-17(2)13-24-27(35)32-25(20-14-18-5-3-4-6-19(18)15-20)28(36)34(24)26(22-8-7-21(30)16-23(22)31)29(37)33-9-11-39(38)12-10-33/h3-8,16-17,20,24-26H,9-15H2,1-2H3,(H,32,35).
What are the key properties of 1-[1-(2,4-difluorophenyl)-2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione?
1-[1-(2,4-difluorophenyl)-2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione has a molecular weight of 557.66 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-difluorophenyl)-2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione is sourced from PubChem (CID 10289722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).