(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]

C15H17ClN2O2S — CID 164725737

IUPAC(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]
SMILESC[C@H]1C[C@@]2(C[C@@H](c3ccon3)N1)OCCc1cc(Cl)sc12
InChIInChI=1S/C15H17ClN2O2S/c1-9-7-15(8-12(17-9)11-3-5-20-18-11)14-10(2-4-19-15)6-13(16)21-14/h3,5-6,9,12,17H,2,4,7-8H2,1H3/t9-,12-,15-/m0/s1
InChIKeyLUMBHVBIZFCBSQ-FMSQNYNMSA-N
MW324.83 g/mol
LogP3.67
Rot. Bonds1

About (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]

(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] (PubChem CID 164725737) has the molecular formula C15H17ClN2O2S and a molecular weight of 324.83 g/mol. Its IUPAC name is (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].

Molecular Properties

Compound Name(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]
PubChem CID164725737
Molecular FormulaC15H17ClN2O2S
Molecular Weight324.83 g/mol
Exact Mass324.07
IUPAC Name(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]
SMILESC[C@H]1C[C@@]2(C[C@@H](c3ccon3)N1)OCCc1cc(Cl)sc12
InChIInChI=1S/C15H17ClN2O2S/c1-9-7-15(8-12(17-9)11-3-5-20-18-11)14-10(2-4-19-15)6-13(16)21-14/h3,5-6,9,12,17H,2,4,7-8H2,1H3/t9-,12-,15-/m0/s1
InChIKeyLUMBHVBIZFCBSQ-FMSQNYNMSA-N
XLogP3.67
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.83
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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] with MolForge

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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-(2,2-Difluoroethyl)-1'-(1,2-oxazol-3-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169139810
(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
(2'S,7S)-2-chloro-2'-(3-methyl-1,2-oxazol-5-yl)-1'-(2,2,2-trifluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 176291309
2-Chloro-2'-[5-(methoxymethyl)-1,2-oxazol-3-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164725566
(2'S,6'S,7S)-2-chloro-2'-methyl-6'-(3-methyl-1,2-benzoxazol-6-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164725626
(2'S,6'S,7S)-2-chloro-2'-[5-(methoxymethyl)-1,2-oxazol-3-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164725706
2-Chloro-2'-(3-ethyl-1,2-oxazol-5-yl)-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164725749
(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
(2'S,6'S,7S)-2-chloro-2'-(3-cyclopropyl-1,2-oxazol-5-yl)-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164725821
2-Chloro-2'-methyl-6'-(3-methyl-1,2-oxazol-5-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164725854
2-Chloro-2'-methyl-6'-(1,2-oxazol-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164725872

Frequently Asked Questions

What is the IUPAC name of (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]?
The IUPAC name of (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) is (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].
What is the SMILES notation for (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]?
The canonical SMILES for (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] is C[C@H]1C[C@@]2(C[C@@H](c3ccon3)N1)OCCc1cc(Cl)sc12.
What is the InChIKey of (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]?
The InChIKey is LUMBHVBIZFCBSQ-FMSQNYNMSA-N. The full InChI is InChI=1S/C15H17ClN2O2S/c1-9-7-15(8-12(17-9)11-3-5-20-18-11)14-10(2-4-19-15)6-13(16)21-14/h3,5-6,9,12,17H,2,4,7-8H2,1H3/t9-,12-,15-/m0/s1.
What are the key properties of (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]?
(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] has a molecular weight of 324.83 g/mol, XLogP of 3.67, 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'-(1,2-oxazol-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 164725737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).