2-(2,2-difluoroethyl)-1'-[(5-methyl-1,2-oxazol-3-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]

C18H22F2N2O2S — CID 169140641

IUPAC2-(2,2-difluoroethyl)-1'-[(5-methyl-1,2-oxazol-3-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESCc1cc(CN2CCC3(CC2)OCCc2cc(CC(F)F)sc23)no1
InChIInChI=1S/C18H22F2N2O2S/c1-12-8-14(21-24-12)11-22-5-3-18(4-6-22)17-13(2-7-23-18)9-15(25-17)10-16(19)20/h8-9,16H,2-7,10-11H2,1H3
InChIKeyJXBWAWGXTLJYSH-UHFFFAOYSA-N
MW368.45 g/mol
LogP3.92
Rot. Bonds4

About 2-(2,2-difluoroethyl)-1'-[(5-methyl-1,2-oxazol-3-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]

2-(2,2-difluoroethyl)-1'-[(5-methyl-1,2-oxazol-3-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 169140641) has the molecular formula C18H22F2N2O2S and a molecular weight of 368.45 g/mol. Its IUPAC name is 2-(2,2-difluoroethyl)-1'-[(5-methyl-1,2-oxazol-3-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].

Molecular Properties

Compound Name2-(2,2-difluoroethyl)-1'-[(5-methyl-1,2-oxazol-3-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID169140641
Molecular FormulaC18H22F2N2O2S
Molecular Weight368.45 g/mol
Exact Mass368.14
IUPAC Name2-(2,2-difluoroethyl)-1'-[(5-methyl-1,2-oxazol-3-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESCc1cc(CN2CCC3(CC2)OCCc2cc(CC(F)F)sc23)no1
InChIInChI=1S/C18H22F2N2O2S/c1-12-8-14(21-24-12)11-22-5-3-18(4-6-22)17-13(2-7-23-18)9-15(25-17)10-16(19)20/h8-9,16H,2-7,10-11H2,1H3
InChIKeyJXBWAWGXTLJYSH-UHFFFAOYSA-N
XLogP3.92
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethyl)-1'-[(5-methyl-1,2-oxazol-3-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The IUPAC name of 2-(2,2-difluoroethyl)-1'-[(5-methyl-1,2-oxazol-3-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (CID 169140641) is 2-(2,2-difluoroethyl)-1'-[(5-methyl-1,2-oxazol-3-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].
What is the SMILES notation for 2-(2,2-difluoroethyl)-1'-[(5-methyl-1,2-oxazol-3-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The canonical SMILES for 2-(2,2-difluoroethyl)-1'-[(5-methyl-1,2-oxazol-3-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is Cc1cc(CN2CCC3(CC2)OCCc2cc(CC(F)F)sc23)no1.
What is the InChIKey of 2-(2,2-difluoroethyl)-1'-[(5-methyl-1,2-oxazol-3-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The InChIKey is JXBWAWGXTLJYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N2O2S/c1-12-8-14(21-24-12)11-22-5-3-18(4-6-22)17-13(2-7-23-18)9-15(25-17)10-16(19)20/h8-9,16H,2-7,10-11H2,1H3.
What are the key properties of 2-(2,2-difluoroethyl)-1'-[(5-methyl-1,2-oxazol-3-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
2-(2,2-difluoroethyl)-1'-[(5-methyl-1,2-oxazol-3-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 368.45 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethyl)-1'-[(5-methyl-1,2-oxazol-3-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 169140641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).