4-[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-azabicyclo[2.2.2]octan-3-one

C25H30N2O3S — CID 118223119

IUPAC4-[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-azabicyclo[2.2.2]octan-3-one
SMILESC[C@H]1CCC(c2ccccc2)S(=O)(=O)N1Cc1ccc(C23CCC(CC2)NC3=O)cc1
InChIInChI=1S/C25H30N2O3S/c1-18-7-12-23(20-5-3-2-4-6-20)31(29,30)27(18)17-19-8-10-21(11-9-19)25-15-13-22(14-16-25)26-24(25)28/h2-6,8-11,18,22-23H,7,12-17H2,1H3,(H,26,28)/t18-,22?,23?,25?/m0/s1
InChIKeyGHLOELUEQBMEHZ-YTKZTDDHSA-N
MW438.59 g/mol
LogP4.05
Rot. Bonds4

About 4-[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-azabicyclo[2.2.2]octan-3-one

4-[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-azabicyclo[2.2.2]octan-3-one (PubChem CID 118223119) has the molecular formula C25H30N2O3S and a molecular weight of 438.59 g/mol. Its IUPAC name is 4-[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name4-[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-azabicyclo[2.2.2]octan-3-one
PubChem CID118223119
Molecular FormulaC25H30N2O3S
Molecular Weight438.59 g/mol
Exact Mass438.20
IUPAC Name4-[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-azabicyclo[2.2.2]octan-3-one
SMILESC[C@H]1CCC(c2ccccc2)S(=O)(=O)N1Cc1ccc(C23CCC(CC2)NC3=O)cc1
InChIInChI=1S/C25H30N2O3S/c1-18-7-12-23(20-5-3-2-4-6-20)31(29,30)27(18)17-19-8-10-21(11-9-19)25-15-13-22(14-16-25)26-24(25)28/h2-6,8-11,18,22-23H,7,12-17H2,1H3,(H,26,28)/t18-,22?,23?,25?/m0/s1
InChIKeyGHLOELUEQBMEHZ-YTKZTDDHSA-N
XLogP4.05
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of 4-[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-azabicyclo[2.2.2]octan-3-one (CID 118223119) is 4-[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for 4-[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for 4-[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-azabicyclo[2.2.2]octan-3-one is C[C@H]1CCC(c2ccccc2)S(=O)(=O)N1Cc1ccc(C23CCC(CC2)NC3=O)cc1.
What is the InChIKey of 4-[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-azabicyclo[2.2.2]octan-3-one?
The InChIKey is GHLOELUEQBMEHZ-YTKZTDDHSA-N. The full InChI is InChI=1S/C25H30N2O3S/c1-18-7-12-23(20-5-3-2-4-6-20)31(29,30)27(18)17-19-8-10-21(11-9-19)25-15-13-22(14-16-25)26-24(25)28/h2-6,8-11,18,22-23H,7,12-17H2,1H3,(H,26,28)/t18-,22?,23?,25?/m0/s1.
What are the key properties of 4-[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-azabicyclo[2.2.2]octan-3-one?
4-[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-azabicyclo[2.2.2]octan-3-one has a molecular weight of 438.59 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 118223119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).