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

C17H16ClF3N2O3S — CID 169137761

IUPAC1-[(2'S,7S)-2-chloro-2'-(3-methyl-1,2-oxazol-5-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone
SMILESCc1cc([C@@H]2C[C@]3(CCN2C(=O)C(F)(F)F)OCCc2cc(Cl)sc23)on1
InChIInChI=1S/C17H16ClF3N2O3S/c1-9-6-12(26-22-9)11-8-16(3-4-23(11)15(24)17(19,20)21)14-10(2-5-25-16)7-13(18)27-14/h6-7,11H,2-5,8H2,1H3/t11-,16-/m0/s1
InChIKeyDHFRQHSRERNUPW-ZBEGNZNMSA-N
MW420.84 g/mol
LogP4.39
Rot. Bonds1

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

1-[(2'S,7S)-2-chloro-2'-(3-methyl-1,2-oxazol-5-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone (PubChem CID 169137761) has the molecular formula C17H16ClF3N2O3S and a molecular weight of 420.84 g/mol. Its IUPAC name is 1-[(2'S,7S)-2-chloro-2'-(3-methyl-1,2-oxazol-5-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(2'S,7S)-2-chloro-2'-(3-methyl-1,2-oxazol-5-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone
PubChem CID169137761
Molecular FormulaC17H16ClF3N2O3S
Molecular Weight420.84 g/mol
Exact Mass420.05
IUPAC Name1-[(2'S,7S)-2-chloro-2'-(3-methyl-1,2-oxazol-5-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone
SMILESCc1cc([C@@H]2C[C@]3(CCN2C(=O)C(F)(F)F)OCCc2cc(Cl)sc23)on1
InChIInChI=1S/C17H16ClF3N2O3S/c1-9-6-12(26-22-9)11-8-16(3-4-23(11)15(24)17(19,20)21)14-10(2-5-25-16)7-13(18)27-14/h6-7,11H,2-5,8H2,1H3/t11-,16-/m0/s1
InChIKeyDHFRQHSRERNUPW-ZBEGNZNMSA-N
XLogP4.39
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.84
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2'S,7S)-2-chloro-2'-(3-methyl-1,2-oxazol-5-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(2'S,7S)-2-chloro-2'-(3-methyl-1,2-oxazol-5-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone (CID 169137761) is 1-[(2'S,7S)-2-chloro-2'-(3-methyl-1,2-oxazol-5-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(2'S,7S)-2-chloro-2'-(3-methyl-1,2-oxazol-5-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(2'S,7S)-2-chloro-2'-(3-methyl-1,2-oxazol-5-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone is Cc1cc([C@@H]2C[C@]3(CCN2C(=O)C(F)(F)F)OCCc2cc(Cl)sc23)on1.
What is the InChIKey of 1-[(2'S,7S)-2-chloro-2'-(3-methyl-1,2-oxazol-5-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone?
The InChIKey is DHFRQHSRERNUPW-ZBEGNZNMSA-N. The full InChI is InChI=1S/C17H16ClF3N2O3S/c1-9-6-12(26-22-9)11-8-16(3-4-23(11)15(24)17(19,20)21)14-10(2-5-25-16)7-13(18)27-14/h6-7,11H,2-5,8H2,1H3/t11-,16-/m0/s1.
What are the key properties of 1-[(2'S,7S)-2-chloro-2'-(3-methyl-1,2-oxazol-5-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone?
1-[(2'S,7S)-2-chloro-2'-(3-methyl-1,2-oxazol-5-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone has a molecular weight of 420.84 g/mol, XLogP of 4.39, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2'S,7S)-2-chloro-2'-(3-methyl-1,2-oxazol-5-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 169137761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).