3-cyclopentyl-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

C21H25F6NO2S — CID 58857168

IUPAC3-cyclopentyl-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)CCC2CCCC2)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1
InChIInChI=1S/C21H25F6NO2S/c1-2-15-12-28(18(29)10-7-13-5-3-4-6-13)16-9-8-14(11-17(16)31-15)19(30,20(22,23)24)21(25,26)27/h8-9,11,13,15,30H,2-7,10,12H2,1H3/t15-/m0/s1
InChIKeyNJYXTNCXHXCAQG-HNNXBMFYSA-N
MW469.49 g/mol
LogP6.19
Rot. Bonds5

About 3-cyclopentyl-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-cyclopentyl-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 58857168) has the molecular formula C21H25F6NO2S and a molecular weight of 469.49 g/mol. Its IUPAC name is 3-cyclopentyl-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-cyclopentyl-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 CID58857168
Molecular FormulaC21H25F6NO2S
Molecular Weight469.49 g/mol
Exact Mass469.15
IUPAC Name3-cyclopentyl-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)CCC2CCCC2)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1
InChIInChI=1S/C21H25F6NO2S/c1-2-15-12-28(18(29)10-7-13-5-3-4-6-13)16-9-8-14(11-17(16)31-15)19(30,20(22,23)24)21(25,26)27/h8-9,11,13,15,30H,2-7,10,12H2,1H3/t15-/m0/s1
InChIKeyNJYXTNCXHXCAQG-HNNXBMFYSA-N
XLogP6.19
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.49
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-cyclopentyl-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-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-cyclopentyl-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 58857168) is 3-cyclopentyl-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-cyclopentyl-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-cyclopentyl-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)CCC2CCCC2)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1.
What is the InChIKey of 3-cyclopentyl-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 NJYXTNCXHXCAQG-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25F6NO2S/c1-2-15-12-28(18(29)10-7-13-5-3-4-6-13)16-9-8-14(11-17(16)31-15)19(30,20(22,23)24)21(25,26)27/h8-9,11,13,15,30H,2-7,10,12H2,1H3/t15-/m0/s1.
What are the key properties of 3-cyclopentyl-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-cyclopentyl-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 469.49 g/mol, XLogP of 6.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-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 58857168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).