(2'S,6'S,7S)-2-chloro-2'-methyl-6'-(3-methyl-1,2-oxazol-5-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]

C16H19ClN2O2S — CID 164725778

IUPAC(2'S,6'S,7S)-2-chloro-2'-methyl-6'-(3-methyl-1,2-oxazol-5-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESCc1cc([C@@H]2C[C@]3(C[C@H](C)N2)OCCc2cc(Cl)sc23)on1
InChIInChI=1S/C16H19ClN2O2S/c1-9-5-13(21-19-9)12-8-16(7-10(2)18-12)15-11(3-4-20-16)6-14(17)22-15/h5-6,10,12,18H,3-4,7-8H2,1-2H3/t10-,12-,16-/m0/s1
InChIKeyPGLKWRSAYJYKGU-PKWAYOAASA-N
MW338.86 g/mol
LogP3.98
Rot. Bonds1

About (2'S,6'S,7S)-2-chloro-2'-methyl-6'-(3-methyl-1,2-oxazol-5-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]

(2'S,6'S,7S)-2-chloro-2'-methyl-6'-(3-methyl-1,2-oxazol-5-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 164725778) has the molecular formula C16H19ClN2O2S and a molecular weight of 338.86 g/mol. Its IUPAC name is (2'S,6'S,7S)-2-chloro-2'-methyl-6'-(3-methyl-1,2-oxazol-5-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].

Molecular Properties

Compound Name(2'S,6'S,7S)-2-chloro-2'-methyl-6'-(3-methyl-1,2-oxazol-5-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID164725778
Molecular FormulaC16H19ClN2O2S
Molecular Weight338.86 g/mol
Exact Mass338.09
IUPAC Name(2'S,6'S,7S)-2-chloro-2'-methyl-6'-(3-methyl-1,2-oxazol-5-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESCc1cc([C@@H]2C[C@]3(C[C@H](C)N2)OCCc2cc(Cl)sc23)on1
InChIInChI=1S/C16H19ClN2O2S/c1-9-5-13(21-19-9)12-8-16(7-10(2)18-12)15-11(3-4-20-16)6-14(17)22-15/h5-6,10,12,18H,3-4,7-8H2,1-2H3/t10-,12-,16-/m0/s1
InChIKeyPGLKWRSAYJYKGU-PKWAYOAASA-N
XLogP3.98
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.86
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2'S,6'S,7S)-2-chloro-2'-methyl-6'-(3-methyl-1,2-oxazol-5-yl)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,6'S,7S)-2-chloro-2'-methyl-6'-(3-methyl-1,2-oxazol-5-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The IUPAC name of (2'S,6'S,7S)-2-chloro-2'-methyl-6'-(3-methyl-1,2-oxazol-5-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (CID 164725778) is (2'S,6'S,7S)-2-chloro-2'-methyl-6'-(3-methyl-1,2-oxazol-5-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].
What is the SMILES notation for (2'S,6'S,7S)-2-chloro-2'-methyl-6'-(3-methyl-1,2-oxazol-5-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The canonical SMILES for (2'S,6'S,7S)-2-chloro-2'-methyl-6'-(3-methyl-1,2-oxazol-5-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is Cc1cc([C@@H]2C[C@]3(C[C@H](C)N2)OCCc2cc(Cl)sc23)on1.
What is the InChIKey of (2'S,6'S,7S)-2-chloro-2'-methyl-6'-(3-methyl-1,2-oxazol-5-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The InChIKey is PGLKWRSAYJYKGU-PKWAYOAASA-N. The full InChI is InChI=1S/C16H19ClN2O2S/c1-9-5-13(21-19-9)12-8-16(7-10(2)18-12)15-11(3-4-20-16)6-14(17)22-15/h5-6,10,12,18H,3-4,7-8H2,1-2H3/t10-,12-,16-/m0/s1.
What are the key properties of (2'S,6'S,7S)-2-chloro-2'-methyl-6'-(3-methyl-1,2-oxazol-5-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
(2'S,6'S,7S)-2-chloro-2'-methyl-6'-(3-methyl-1,2-oxazol-5-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 338.86 g/mol, XLogP of 3.98, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,6'S,7S)-2-chloro-2'-methyl-6'-(3-methyl-1,2-oxazol-5-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 164725778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).