methyl 2-hydroxy-2-[1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]acetate

C16H17F3N2O3S — CID 133398933

IUPACmethyl 2-hydroxy-2-[1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]acetate
SMILESCOC(=O)C(O)C1CCN(c2nc3cc(C(F)(F)F)ccc3s2)CC1
InChIInChI=1S/C16H17F3N2O3S/c1-24-14(23)13(22)9-4-6-21(7-5-9)15-20-11-8-10(16(17,18)19)2-3-12(11)25-15/h2-3,8-9,13,22H,4-7H2,1H3
InChIKeyVNPSJSPUGPXHIW-UHFFFAOYSA-N
MW374.38 g/mol
LogP3.07
Rot. Bonds3

About methyl 2-hydroxy-2-[1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]acetate

methyl 2-hydroxy-2-[1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]acetate (PubChem CID 133398933) has the molecular formula C16H17F3N2O3S and a molecular weight of 374.38 g/mol. Its IUPAC name is methyl 2-hydroxy-2-[1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-hydroxy-2-[1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]acetate
PubChem CID133398933
Molecular FormulaC16H17F3N2O3S
Molecular Weight374.38 g/mol
Exact Mass374.09
IUPAC Namemethyl 2-hydroxy-2-[1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]acetate
SMILESCOC(=O)C(O)C1CCN(c2nc3cc(C(F)(F)F)ccc3s2)CC1
InChIInChI=1S/C16H17F3N2O3S/c1-24-14(23)13(22)9-4-6-21(7-5-9)15-20-11-8-10(16(17,18)19)2-3-12(11)25-15/h2-3,8-9,13,22H,4-7H2,1H3
InChIKeyVNPSJSPUGPXHIW-UHFFFAOYSA-N
XLogP3.07
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-2-[1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]acetate?
The IUPAC name of methyl 2-hydroxy-2-[1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]acetate (CID 133398933) is methyl 2-hydroxy-2-[1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-hydroxy-2-[1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]acetate?
The canonical SMILES for methyl 2-hydroxy-2-[1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]acetate is COC(=O)C(O)C1CCN(c2nc3cc(C(F)(F)F)ccc3s2)CC1.
What is the InChIKey of methyl 2-hydroxy-2-[1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]acetate?
The InChIKey is VNPSJSPUGPXHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O3S/c1-24-14(23)13(22)9-4-6-21(7-5-9)15-20-11-8-10(16(17,18)19)2-3-12(11)25-15/h2-3,8-9,13,22H,4-7H2,1H3.
What are the key properties of methyl 2-hydroxy-2-[1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]acetate?
methyl 2-hydroxy-2-[1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]acetate has a molecular weight of 374.38 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-2-[1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]acetate is sourced from PubChem (CID 133398933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).