3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-2-hydroxyethyl]-1-methylpyrrolidin-2-one

C25H30F2N2O4S — CID 118222952

IUPAC3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-2-hydroxyethyl]-1-methylpyrrolidin-2-one
SMILESC[C@@H]1NC[C@@H](c2ccccc2)S(=O)(=O)C1Cc1cc(F)c(C(CO)C2CCN(C)C2=O)cc1F
InChIInChI=1S/C25H30F2N2O4S/c1-15-23(34(32,33)24(13-28-15)16-6-4-3-5-7-16)11-17-10-22(27)19(12-21(17)26)20(14-30)18-8-9-29(2)25(18)31/h3-7,10,12,15,18,20,23-24,28,30H,8-9,11,13-14H2,1-2H3/t15-,18?,20?,23?,24-/m0/s1
InChIKeyXNNDFUDKRHLQKF-TXCVLQNXSA-N
MW492.59 g/mol
LogP2.58
Rot. Bonds6

About 3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-2-hydroxyethyl]-1-methylpyrrolidin-2-one

3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-2-hydroxyethyl]-1-methylpyrrolidin-2-one (PubChem CID 118222952) has the molecular formula C25H30F2N2O4S and a molecular weight of 492.59 g/mol. Its IUPAC name is 3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-2-hydroxyethyl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-2-hydroxyethyl]-1-methylpyrrolidin-2-one
PubChem CID118222952
Molecular FormulaC25H30F2N2O4S
Molecular Weight492.59 g/mol
Exact Mass492.19
IUPAC Name3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-2-hydroxyethyl]-1-methylpyrrolidin-2-one
SMILESC[C@@H]1NC[C@@H](c2ccccc2)S(=O)(=O)C1Cc1cc(F)c(C(CO)C2CCN(C)C2=O)cc1F
InChIInChI=1S/C25H30F2N2O4S/c1-15-23(34(32,33)24(13-28-15)16-6-4-3-5-7-16)11-17-10-22(27)19(12-21(17)26)20(14-30)18-8-9-29(2)25(18)31/h3-7,10,12,15,18,20,23-24,28,30H,8-9,11,13-14H2,1-2H3/t15-,18?,20?,23?,24-/m0/s1
InChIKeyXNNDFUDKRHLQKF-TXCVLQNXSA-N
XLogP2.58
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.59
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-2-hydroxyethyl]-1-methylpyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-2-hydroxyethyl]-1-methylpyrrolidin-2-one?
The IUPAC name of 3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-2-hydroxyethyl]-1-methylpyrrolidin-2-one (CID 118222952) is 3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-2-hydroxyethyl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-2-hydroxyethyl]-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-2-hydroxyethyl]-1-methylpyrrolidin-2-one is C[C@@H]1NC[C@@H](c2ccccc2)S(=O)(=O)C1Cc1cc(F)c(C(CO)C2CCN(C)C2=O)cc1F.
What is the InChIKey of 3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-2-hydroxyethyl]-1-methylpyrrolidin-2-one?
The InChIKey is XNNDFUDKRHLQKF-TXCVLQNXSA-N. The full InChI is InChI=1S/C25H30F2N2O4S/c1-15-23(34(32,33)24(13-28-15)16-6-4-3-5-7-16)11-17-10-22(27)19(12-21(17)26)20(14-30)18-8-9-29(2)25(18)31/h3-7,10,12,15,18,20,23-24,28,30H,8-9,11,13-14H2,1-2H3/t15-,18?,20?,23?,24-/m0/s1.
What are the key properties of 3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-2-hydroxyethyl]-1-methylpyrrolidin-2-one?
3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-2-hydroxyethyl]-1-methylpyrrolidin-2-one has a molecular weight of 492.59 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-2-hydroxyethyl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 118222952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).