trans-(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]cyclohexane-1-carboxylic acid

C26H27FN2O5S — CID 118008969

IUPACtrans-(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CCCC[C@H]1c1nc(-c2ccc(F)cc2)oc1-c1ccc(N2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C26H27FN2O5S/c27-19-9-5-18(6-10-19)25-28-23(21-3-1-2-4-22(21)26(30)31)24(34-25)17-7-11-20(12-8-17)29-13-15-35(32,33)16-14-29/h5-12,21-22H,1-4,13-16H2,(H,30,31)/t21-,22-/m1/s1
InChIKeyRDESAZFYLNQKKN-FGZHOGPDSA-N
MW498.58 g/mol
LogP4.74
Rot. Bonds5

About trans-(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]cyclohexane-1-carboxylic acid

trans-(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]cyclohexane-1-carboxylic acid (PubChem CID 118008969) has the molecular formula C26H27FN2O5S and a molecular weight of 498.58 g/mol. Its IUPAC name is trans-(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]cyclohexane-1-carboxylic acid
PubChem CID118008969
Molecular FormulaC26H27FN2O5S
Molecular Weight498.58 g/mol
Exact Mass498.16
IUPAC Nametrans-(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CCCC[C@H]1c1nc(-c2ccc(F)cc2)oc1-c1ccc(N2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C26H27FN2O5S/c27-19-9-5-18(6-10-19)25-28-23(21-3-1-2-4-22(21)26(30)31)24(34-25)17-7-11-20(12-8-17)29-13-15-35(32,33)16-14-29/h5-12,21-22H,1-4,13-16H2,(H,30,31)/t21-,22-/m1/s1
InChIKeyRDESAZFYLNQKKN-FGZHOGPDSA-N
XLogP4.74
TPSA100.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]cyclohexane-1-carboxylic acid (CID 118008969) is trans-(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]cyclohexane-1-carboxylic acid is O=C(O)[C@@H]1CCCC[C@H]1c1nc(-c2ccc(F)cc2)oc1-c1ccc(N2CCS(=O)(=O)CC2)cc1.
What is the InChIKey of trans-(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]cyclohexane-1-carboxylic acid?
The InChIKey is RDESAZFYLNQKKN-FGZHOGPDSA-N. The full InChI is InChI=1S/C26H27FN2O5S/c27-19-9-5-18(6-10-19)25-28-23(21-3-1-2-4-22(21)26(30)31)24(34-25)17-7-11-20(12-8-17)29-13-15-35(32,33)16-14-29/h5-12,21-22H,1-4,13-16H2,(H,30,31)/t21-,22-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]cyclohexane-1-carboxylic acid?
trans-(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]cyclohexane-1-carboxylic acid has a molecular weight of 498.58 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118008969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).