(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]

C17H21ClN2O3S — CID 164725706

IUPAC(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]
SMILESCOCc1cc([C@@H]2C[C@]3(C[C@H](C)N2)OCCc2cc(Cl)sc23)no1
InChIInChI=1S/C17H21ClN2O3S/c1-10-7-17(16-11(3-4-22-17)5-15(18)24-16)8-14(19-10)13-6-12(9-21-2)23-20-13/h5-6,10,14,19H,3-4,7-9H2,1-2H3/t10-,14-,17-/m0/s1
InChIKeyGOKPNISYQCCBKN-NCHVAJSOSA-N
MW368.89 g/mol
LogP3.82
Rot. Bonds3

About (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]

(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] (PubChem CID 164725706) has the molecular formula C17H21ClN2O3S and a molecular weight of 368.89 g/mol. Its IUPAC name is (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].

Molecular Properties

Compound Name(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]
PubChem CID164725706
Molecular FormulaC17H21ClN2O3S
Molecular Weight368.89 g/mol
Exact Mass368.10
IUPAC Name(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]
SMILESCOCc1cc([C@@H]2C[C@]3(C[C@H](C)N2)OCCc2cc(Cl)sc23)no1
InChIInChI=1S/C17H21ClN2O3S/c1-10-7-17(16-11(3-4-22-17)5-15(18)24-16)8-14(19-10)13-6-12(9-21-2)23-20-13/h5-6,10,14,19H,3-4,7-9H2,1-2H3/t10-,14-,17-/m0/s1
InChIKeyGOKPNISYQCCBKN-NCHVAJSOSA-N
XLogP3.82
TPSA56.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.89
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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]?
The IUPAC name of (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) is (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].
What is the SMILES notation for (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]?
The canonical SMILES for (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] is COCc1cc([C@@H]2C[C@]3(C[C@H](C)N2)OCCc2cc(Cl)sc23)no1.
What is the InChIKey of (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]?
The InChIKey is GOKPNISYQCCBKN-NCHVAJSOSA-N. The full InChI is InChI=1S/C17H21ClN2O3S/c1-10-7-17(16-11(3-4-22-17)5-15(18)24-16)8-14(19-10)13-6-12(9-21-2)23-20-13/h5-6,10,14,19H,3-4,7-9H2,1-2H3/t10-,14-,17-/m0/s1.
What are the key properties of (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]?
(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] has a molecular weight of 368.89 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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] is sourced from PubChem (CID 164725706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).