(2S,6S)-2'-chloro-2-methyl-6-(1-methyltriazol-4-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,4'-thieno[3,2-c]pyran]-7'-one

C17H16ClF3N4O3S — CID 164725545

IUPAC(2S,6S)-2'-chloro-2-methyl-6-(1-methyltriazol-4-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,4'-thieno[3,2-c]pyran]-7'-one
SMILESC[C@H]1CC2(C[C@@H](c3cn(C)nn3)N1C(=O)C(F)(F)F)OCC(=O)c1sc(Cl)cc12
InChIInChI=1S/C17H16ClF3N4O3S/c1-8-4-16(9-3-13(18)29-14(9)12(26)7-28-16)5-11(10-6-24(2)23-22-10)25(8)15(27)17(19,20)21/h3,6,8,11H,4-5,7H2,1-2H3/t8-,11-,16?/m0/s1
InChIKeyWZFDIBMILKZOCW-XWOVBNSUSA-N
MW448.85 g/mol
LogP3.25
Rot. Bonds1

About (2S,6S)-2'-chloro-2-methyl-6-(1-methyltriazol-4-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,4'-thieno[3,2-c]pyran]-7'-one

(2S,6S)-2'-chloro-2-methyl-6-(1-methyltriazol-4-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,4'-thieno[3,2-c]pyran]-7'-one (PubChem CID 164725545) has the molecular formula C17H16ClF3N4O3S and a molecular weight of 448.85 g/mol. Its IUPAC name is (2S,6S)-2'-chloro-2-methyl-6-(1-methyltriazol-4-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,4'-thieno[3,2-c]pyran]-7'-one.

Molecular Properties

Compound Name(2S,6S)-2'-chloro-2-methyl-6-(1-methyltriazol-4-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,4'-thieno[3,2-c]pyran]-7'-one
PubChem CID164725545
Molecular FormulaC17H16ClF3N4O3S
Molecular Weight448.85 g/mol
Exact Mass448.06
IUPAC Name(2S,6S)-2'-chloro-2-methyl-6-(1-methyltriazol-4-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,4'-thieno[3,2-c]pyran]-7'-one
SMILESC[C@H]1CC2(C[C@@H](c3cn(C)nn3)N1C(=O)C(F)(F)F)OCC(=O)c1sc(Cl)cc12
InChIInChI=1S/C17H16ClF3N4O3S/c1-8-4-16(9-3-13(18)29-14(9)12(26)7-28-16)5-11(10-6-24(2)23-22-10)25(8)15(27)17(19,20)21/h3,6,8,11H,4-5,7H2,1-2H3/t8-,11-,16?/m0/s1
InChIKeyWZFDIBMILKZOCW-XWOVBNSUSA-N
XLogP3.25
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.85
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2'-chloro-2-methyl-6-(1-methyltriazol-4-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,4'-thieno[3,2-c]pyran]-7'-one?
The IUPAC name of (2S,6S)-2'-chloro-2-methyl-6-(1-methyltriazol-4-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,4'-thieno[3,2-c]pyran]-7'-one (CID 164725545) is (2S,6S)-2'-chloro-2-methyl-6-(1-methyltriazol-4-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,4'-thieno[3,2-c]pyran]-7'-one.
What is the SMILES notation for (2S,6S)-2'-chloro-2-methyl-6-(1-methyltriazol-4-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,4'-thieno[3,2-c]pyran]-7'-one?
The canonical SMILES for (2S,6S)-2'-chloro-2-methyl-6-(1-methyltriazol-4-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,4'-thieno[3,2-c]pyran]-7'-one is C[C@H]1CC2(C[C@@H](c3cn(C)nn3)N1C(=O)C(F)(F)F)OCC(=O)c1sc(Cl)cc12.
What is the InChIKey of (2S,6S)-2'-chloro-2-methyl-6-(1-methyltriazol-4-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,4'-thieno[3,2-c]pyran]-7'-one?
The InChIKey is WZFDIBMILKZOCW-XWOVBNSUSA-N. The full InChI is InChI=1S/C17H16ClF3N4O3S/c1-8-4-16(9-3-13(18)29-14(9)12(26)7-28-16)5-11(10-6-24(2)23-22-10)25(8)15(27)17(19,20)21/h3,6,8,11H,4-5,7H2,1-2H3/t8-,11-,16?/m0/s1.
What are the key properties of (2S,6S)-2'-chloro-2-methyl-6-(1-methyltriazol-4-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,4'-thieno[3,2-c]pyran]-7'-one?
(2S,6S)-2'-chloro-2-methyl-6-(1-methyltriazol-4-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,4'-thieno[3,2-c]pyran]-7'-one has a molecular weight of 448.85 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2'-chloro-2-methyl-6-(1-methyltriazol-4-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,4'-thieno[3,2-c]pyran]-7'-one is sourced from PubChem (CID 164725545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).