(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]

C18H21ClN2O2S — CID 164725821

IUPAC(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]
SMILESC[C@H]1C[C@@]2(C[C@@H](c3cc(C4CC4)no3)N1)OCCc1cc(Cl)sc12
InChIInChI=1S/C18H21ClN2O2S/c1-10-8-18(17-12(4-5-22-18)6-16(19)24-17)9-14(20-10)15-7-13(21-23-15)11-2-3-11/h6-7,10-11,14,20H,2-5,8-9H2,1H3/t10-,14-,18-/m0/s1
InChIKeyCJOKNPJJCVXIFO-KCJDHBRGSA-N
MW364.90 g/mol
LogP4.55
Rot. Bonds2

About (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]

(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] (PubChem CID 164725821) has the molecular formula C18H21ClN2O2S and a molecular weight of 364.90 g/mol. Its IUPAC name is (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].

Molecular Properties

Compound Name(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]
PubChem CID164725821
Molecular FormulaC18H21ClN2O2S
Molecular Weight364.90 g/mol
Exact Mass364.10
IUPAC Name(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]
SMILESC[C@H]1C[C@@]2(C[C@@H](c3cc(C4CC4)no3)N1)OCCc1cc(Cl)sc12
InChIInChI=1S/C18H21ClN2O2S/c1-10-8-18(17-12(4-5-22-18)6-16(19)24-17)9-14(20-10)15-7-13(21-23-15)11-2-3-11/h6-7,10-11,14,20H,2-5,8-9H2,1H3/t10-,14-,18-/m0/s1
InChIKeyCJOKNPJJCVXIFO-KCJDHBRGSA-N
XLogP4.55
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.90
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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]?
The IUPAC name of (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) is (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].
What is the SMILES notation for (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]?
The canonical SMILES for (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] is C[C@H]1C[C@@]2(C[C@@H](c3cc(C4CC4)no3)N1)OCCc1cc(Cl)sc12.
What is the InChIKey of (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]?
The InChIKey is CJOKNPJJCVXIFO-KCJDHBRGSA-N. The full InChI is InChI=1S/C18H21ClN2O2S/c1-10-8-18(17-12(4-5-22-18)6-16(19)24-17)9-14(20-10)15-7-13(21-23-15)11-2-3-11/h6-7,10-11,14,20H,2-5,8-9H2,1H3/t10-,14-,18-/m0/s1.
What are the key properties of (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]?
(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] has a molecular weight of 364.90 g/mol, XLogP of 4.55, 2 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'-(3-cyclopropyl-1,2-oxazol-5-yl)-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 164725821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).