3-cyclohexyl-1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]propan-1-one

C22H27F6NO2S — CID 16661651

IUPAC3-cyclohexyl-1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]propan-1-one
SMILESCC[C@H]1CN(C(=O)CCC2CCCCC2)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1
InChIInChI=1S/C22H27F6NO2S/c1-2-16-13-29(19(30)11-8-14-6-4-3-5-7-14)17-10-9-15(12-18(17)32-16)20(31,21(23,24)25)22(26,27)28/h9-10,12,14,16,31H,2-8,11,13H2,1H3/t16-/m0/s1
InChIKeyHVLFTLFQTHXZIV-INIZCTEOSA-N
MW483.52 g/mol
LogP6.58
Rot. Bonds5

About 3-cyclohexyl-1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]propan-1-one

3-cyclohexyl-1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]propan-1-one (PubChem CID 16661651) has the molecular formula C22H27F6NO2S and a molecular weight of 483.52 g/mol. Its IUPAC name is 3-cyclohexyl-1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]propan-1-one.

Molecular Properties

Compound Name3-cyclohexyl-1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]propan-1-one
PubChem CID16661651
Molecular FormulaC22H27F6NO2S
Molecular Weight483.52 g/mol
Exact Mass483.17
IUPAC Name3-cyclohexyl-1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]propan-1-one
SMILESCC[C@H]1CN(C(=O)CCC2CCCCC2)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1
InChIInChI=1S/C22H27F6NO2S/c1-2-16-13-29(19(30)11-8-14-6-4-3-5-7-14)17-10-9-15(12-18(17)32-16)20(31,21(23,24)25)22(26,27)28/h9-10,12,14,16,31H,2-8,11,13H2,1H3/t16-/m0/s1
InChIKeyHVLFTLFQTHXZIV-INIZCTEOSA-N
XLogP6.58
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.52
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-cyclohexyl-1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]propan-1-one?
The IUPAC name of 3-cyclohexyl-1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]propan-1-one (CID 16661651) is 3-cyclohexyl-1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]propan-1-one.
What is the SMILES notation for 3-cyclohexyl-1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]propan-1-one?
The canonical SMILES for 3-cyclohexyl-1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]propan-1-one is CC[C@H]1CN(C(=O)CCC2CCCCC2)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1.
What is the InChIKey of 3-cyclohexyl-1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]propan-1-one?
The InChIKey is HVLFTLFQTHXZIV-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27F6NO2S/c1-2-16-13-29(19(30)11-8-14-6-4-3-5-7-14)17-10-9-15(12-18(17)32-16)20(31,21(23,24)25)22(26,27)28/h9-10,12,14,16,31H,2-8,11,13H2,1H3/t16-/m0/s1.
What are the key properties of 3-cyclohexyl-1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]propan-1-one?
3-cyclohexyl-1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]propan-1-one has a molecular weight of 483.52 g/mol, XLogP of 6.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]propan-1-one is sourced from PubChem (CID 16661651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).