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

C17H20F2N2O2S — CID 169139810

IUPAC2-(2,2-difluoroethyl)-1'-(1,2-oxazol-3-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESFC(F)Cc1cc2c(s1)C1(CCN(Cc3ccon3)CC1)OCC2
InChIInChI=1S/C17H20F2N2O2S/c18-15(19)10-14-9-12-1-7-22-17(16(12)24-14)3-5-21(6-4-17)11-13-2-8-23-20-13/h2,8-9,15H,1,3-7,10-11H2
InChIKeyWRVNOQWDNRGZLZ-UHFFFAOYSA-N
MW354.42 g/mol
LogP3.61
Rot. Bonds4

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

2-(2,2-difluoroethyl)-1'-(1,2-oxazol-3-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 169139810) has the molecular formula C17H20F2N2O2S and a molecular weight of 354.42 g/mol. Its IUPAC name is 2-(2,2-difluoroethyl)-1'-(1,2-oxazol-3-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].

Molecular Properties

Compound Name2-(2,2-difluoroethyl)-1'-(1,2-oxazol-3-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID169139810
Molecular FormulaC17H20F2N2O2S
Molecular Weight354.42 g/mol
Exact Mass354.12
IUPAC Name2-(2,2-difluoroethyl)-1'-(1,2-oxazol-3-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESFC(F)Cc1cc2c(s1)C1(CCN(Cc3ccon3)CC1)OCC2
InChIInChI=1S/C17H20F2N2O2S/c18-15(19)10-14-9-12-1-7-22-17(16(12)24-14)3-5-21(6-4-17)11-13-2-8-23-20-13/h2,8-9,15H,1,3-7,10-11H2
InChIKeyWRVNOQWDNRGZLZ-UHFFFAOYSA-N
XLogP3.61
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2'S,7R)-2-(2,2-difluoroethyl)-2'-methyl-1'-(1,2-oxazol-3-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169139271
(2'S,7R)-2-(2,2-difluoroethyl)-2'-methyl-1'-[(5-methyl-1,2-oxazol-3-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169140175
Ethyl 4-fluoro-3-[[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methyl]-1-benzothiophene-2-carboxylate
CID 8994322
(2R)-2-(4-fluorophenyl)-4-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]morpholine
CID 36873434
(2S)-2-(4-fluorophenyl)-4-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]morpholine
CID 36873436
2-(4-Fluorophenyl)-4-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]morpholine
CID 42891540
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
(2'S,6'S,7S)-2-chloro-2'-methyl-6'-(1,2-oxazol-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164725737
2-Chloro-2'-methyl-6'-(1,2-oxazol-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164725872
2-Ethyl-2'-(5-methyl-1,2-oxazol-3-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 169137654
Ethane;2-ethyl-1'-(1,2-oxazol-3-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 169139593
2-Ethyl-1'-(1,2-oxazol-3-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 169139594

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethyl)-1'-(1,2-oxazol-3-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The IUPAC name of 2-(2,2-difluoroethyl)-1'-(1,2-oxazol-3-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (CID 169139810) is 2-(2,2-difluoroethyl)-1'-(1,2-oxazol-3-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].
What is the SMILES notation for 2-(2,2-difluoroethyl)-1'-(1,2-oxazol-3-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The canonical SMILES for 2-(2,2-difluoroethyl)-1'-(1,2-oxazol-3-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is FC(F)Cc1cc2c(s1)C1(CCN(Cc3ccon3)CC1)OCC2.
What is the InChIKey of 2-(2,2-difluoroethyl)-1'-(1,2-oxazol-3-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The InChIKey is WRVNOQWDNRGZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N2O2S/c18-15(19)10-14-9-12-1-7-22-17(16(12)24-14)3-5-21(6-4-17)11-13-2-8-23-20-13/h2,8-9,15H,1,3-7,10-11H2.
What are the key properties of 2-(2,2-difluoroethyl)-1'-(1,2-oxazol-3-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
2-(2,2-difluoroethyl)-1'-(1,2-oxazol-3-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 354.42 g/mol, XLogP of 3.61, 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'-(1,2-oxazol-3-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 169139810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).