(2S,4S)-2'-chloro-2-(3-methyl-1,2-oxazol-5-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one

C17H14ClF3N2O4S — CID 169137658

IUPAC(2S,4S)-2'-chloro-2-(3-methyl-1,2-oxazol-5-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one
SMILESCc1cc([C@@H]2C[C@]3(CCN2C(=O)C(F)(F)F)OCC(=O)c2cc(Cl)sc23)on1
InChIInChI=1S/C17H14ClF3N2O4S/c1-8-4-12(27-22-8)10-6-16(2-3-23(10)15(25)17(19,20)21)14-9(5-13(18)28-14)11(24)7-26-16/h4-5,10H,2-3,6-7H2,1H3/t10-,16-/m0/s1
InChIKeyHZPSGUWRJAUFEQ-QFYYESIMSA-N
MW434.82 g/mol
LogP4.03
Rot. Bonds1

About (2S,4S)-2'-chloro-2-(3-methyl-1,2-oxazol-5-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one

(2S,4S)-2'-chloro-2-(3-methyl-1,2-oxazol-5-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one (PubChem CID 169137658) has the molecular formula C17H14ClF3N2O4S and a molecular weight of 434.82 g/mol. Its IUPAC name is (2S,4S)-2'-chloro-2-(3-methyl-1,2-oxazol-5-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one.

Molecular Properties

Compound Name(2S,4S)-2'-chloro-2-(3-methyl-1,2-oxazol-5-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one
PubChem CID169137658
Molecular FormulaC17H14ClF3N2O4S
Molecular Weight434.82 g/mol
Exact Mass434.03
IUPAC Name(2S,4S)-2'-chloro-2-(3-methyl-1,2-oxazol-5-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one
SMILESCc1cc([C@@H]2C[C@]3(CCN2C(=O)C(F)(F)F)OCC(=O)c2cc(Cl)sc23)on1
InChIInChI=1S/C17H14ClF3N2O4S/c1-8-4-12(27-22-8)10-6-16(2-3-23(10)15(25)17(19,20)21)14-9(5-13(18)28-14)11(24)7-26-16/h4-5,10H,2-3,6-7H2,1H3/t10-,16-/m0/s1
InChIKeyHZPSGUWRJAUFEQ-QFYYESIMSA-N
XLogP4.03
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.82
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S,4S)-2'-chloro-2-(3-methyl-1,2-oxazol-5-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2'-chloro-2-(3-methyl-1,2-oxazol-5-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one?
The IUPAC name of (2S,4S)-2'-chloro-2-(3-methyl-1,2-oxazol-5-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one (CID 169137658) is (2S,4S)-2'-chloro-2-(3-methyl-1,2-oxazol-5-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one.
What is the SMILES notation for (2S,4S)-2'-chloro-2-(3-methyl-1,2-oxazol-5-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one?
The canonical SMILES for (2S,4S)-2'-chloro-2-(3-methyl-1,2-oxazol-5-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one is Cc1cc([C@@H]2C[C@]3(CCN2C(=O)C(F)(F)F)OCC(=O)c2cc(Cl)sc23)on1.
What is the InChIKey of (2S,4S)-2'-chloro-2-(3-methyl-1,2-oxazol-5-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one?
The InChIKey is HZPSGUWRJAUFEQ-QFYYESIMSA-N. The full InChI is InChI=1S/C17H14ClF3N2O4S/c1-8-4-12(27-22-8)10-6-16(2-3-23(10)15(25)17(19,20)21)14-9(5-13(18)28-14)11(24)7-26-16/h4-5,10H,2-3,6-7H2,1H3/t10-,16-/m0/s1.
What are the key properties of (2S,4S)-2'-chloro-2-(3-methyl-1,2-oxazol-5-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one?
(2S,4S)-2'-chloro-2-(3-methyl-1,2-oxazol-5-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one has a molecular weight of 434.82 g/mol, XLogP of 4.03, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2'-chloro-2-(3-methyl-1,2-oxazol-5-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one is sourced from PubChem (CID 169137658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).