(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]

C19H24F2N2O2S — CID 169140175

IUPAC(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]
SMILESCc1cc(CN2CC[C@]3(C[C@@H]2C)OCCc2cc(CC(F)F)sc23)no1
InChIInChI=1S/C19H24F2N2O2S/c1-12-10-19(4-5-23(12)11-15-7-13(2)25-22-15)18-14(3-6-24-19)8-16(26-18)9-17(20)21/h7-8,12,17H,3-6,9-11H2,1-2H3/t12-,19+/m0/s1
InChIKeyKGYMEKLAJJOXJC-HXPMCKFVSA-N
MW382.48 g/mol
LogP4.30
Rot. Bonds4

About (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]

(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] (PubChem CID 169140175) has the molecular formula C19H24F2N2O2S and a molecular weight of 382.48 g/mol. Its IUPAC name is (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].

Molecular Properties

Compound Name(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]
PubChem CID169140175
Molecular FormulaC19H24F2N2O2S
Molecular Weight382.48 g/mol
Exact Mass382.15
IUPAC Name(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]
SMILESCc1cc(CN2CC[C@]3(C[C@@H]2C)OCCc2cc(CC(F)F)sc23)no1
InChIInChI=1S/C19H24F2N2O2S/c1-12-10-19(4-5-23(12)11-15-7-13(2)25-22-15)18-14(3-6-24-19)8-16(26-18)9-17(20)21/h7-8,12,17H,3-6,9-11H2,1-2H3/t12-,19+/m0/s1
InChIKeyKGYMEKLAJJOXJC-HXPMCKFVSA-N
XLogP4.30
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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] 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'-[(5-methyl-1,2-oxazol-3-yl)methyl]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'-[(5-methyl-1,2-oxazol-3-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (CID 169140175) is (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].
What is the SMILES notation for (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]?
The canonical SMILES for (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] is Cc1cc(CN2CC[C@]3(C[C@@H]2C)OCCc2cc(CC(F)F)sc23)no1.
What is the InChIKey of (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]?
The InChIKey is KGYMEKLAJJOXJC-HXPMCKFVSA-N. The full InChI is InChI=1S/C19H24F2N2O2S/c1-12-10-19(4-5-23(12)11-15-7-13(2)25-22-15)18-14(3-6-24-19)8-16(26-18)9-17(20)21/h7-8,12,17H,3-6,9-11H2,1-2H3/t12-,19+/m0/s1.
What are the key properties of (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]?
(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] has a molecular weight of 382.48 g/mol, XLogP of 4.30, 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'-[(5-methyl-1,2-oxazol-3-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 169140175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).