(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]

C18H22F2N2O2S — CID 169139271

IUPAC(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]
SMILESC[C@H]1C[C@@]2(CCN1Cc1ccon1)OCCc1cc(CC(F)F)sc12
InChIInChI=1S/C18H22F2N2O2S/c1-12-10-18(4-5-22(12)11-14-3-7-24-21-14)17-13(2-6-23-18)8-15(25-17)9-16(19)20/h3,7-8,12,16H,2,4-6,9-11H2,1H3/t12-,18+/m0/s1
InChIKeyFLRGVUMAHARLPQ-KPZWWZAWSA-N
MW368.45 g/mol
LogP4.00
Rot. Bonds4

About (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]

(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] (PubChem CID 169139271) has the molecular formula C18H22F2N2O2S and a molecular weight of 368.45 g/mol. Its IUPAC name is (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].

Molecular Properties

Compound Name(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]
PubChem CID169139271
Molecular FormulaC18H22F2N2O2S
Molecular Weight368.45 g/mol
Exact Mass368.14
IUPAC Name(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]
SMILESC[C@H]1C[C@@]2(CCN1Cc1ccon1)OCCc1cc(CC(F)F)sc12
InChIInChI=1S/C18H22F2N2O2S/c1-12-10-18(4-5-22(12)11-14-3-7-24-21-14)17-13(2-6-23-18)8-15(25-17)9-16(19)20/h3,7-8,12,16H,2,4-6,9-11H2,1H3/t12-,18+/m0/s1
InChIKeyFLRGVUMAHARLPQ-KPZWWZAWSA-N
XLogP4.00
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 ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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]?
The IUPAC name of (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) is (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].
What is the SMILES notation for (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]?
The canonical SMILES for (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] is C[C@H]1C[C@@]2(CCN1Cc1ccon1)OCCc1cc(CC(F)F)sc12.
What is the InChIKey of (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]?
The InChIKey is FLRGVUMAHARLPQ-KPZWWZAWSA-N. The full InChI is InChI=1S/C18H22F2N2O2S/c1-12-10-18(4-5-22(12)11-14-3-7-24-21-14)17-13(2-6-23-18)8-15(25-17)9-16(19)20/h3,7-8,12,16H,2,4-6,9-11H2,1H3/t12-,18+/m0/s1.
What are the key properties of (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]?
(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] has a molecular weight of 368.45 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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] is sourced from PubChem (CID 169139271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).