ethane;2-ethyl-1'-(1,2-oxazol-3-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]

C19H28N2O2S — CID 169139593

IUPACethane;2-ethyl-1'-(1,2-oxazol-3-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
SMILESCC.CCc1cc2c(s1)CCOC21CCN(Cc2ccon2)CC1
InChIInChI=1S/C17H22N2O2S.C2H6/c1-2-14-11-15-16(22-14)4-9-20-17(15)5-7-19(8-6-17)12-13-3-10-21-18-13;1-2/h3,10-11H,2,4-9,12H2,1H3;1-2H3
InChIKeyRIQSSSKKYKXDJY-UHFFFAOYSA-N
MW348.51 g/mol
LogP4.39
Rot. Bonds3

About ethane;2-ethyl-1'-(1,2-oxazol-3-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]

ethane;2-ethyl-1'-(1,2-oxazol-3-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] (PubChem CID 169139593) has the molecular formula C19H28N2O2S and a molecular weight of 348.51 g/mol. Its IUPAC name is ethane;2-ethyl-1'-(1,2-oxazol-3-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine].

Molecular Properties

Compound Nameethane;2-ethyl-1'-(1,2-oxazol-3-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
PubChem CID169139593
Molecular FormulaC19H28N2O2S
Molecular Weight348.51 g/mol
Exact Mass348.19
IUPAC Nameethane;2-ethyl-1'-(1,2-oxazol-3-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
SMILESCC.CCc1cc2c(s1)CCOC21CCN(Cc2ccon2)CC1
InChIInChI=1S/C17H22N2O2S.C2H6/c1-2-14-11-15-16(22-14)4-9-20-17(15)5-7-19(8-6-17)12-13-3-10-21-18-13;1-2/h3,10-11H,2,4-9,12H2,1H3;1-2H3
InChIKeyRIQSSSKKYKXDJY-UHFFFAOYSA-N
XLogP4.39
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;2-ethyl-1'-(1,2-oxazol-3-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
The IUPAC name of ethane;2-ethyl-1'-(1,2-oxazol-3-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] (CID 169139593) is ethane;2-ethyl-1'-(1,2-oxazol-3-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine].
What is the SMILES notation for ethane;2-ethyl-1'-(1,2-oxazol-3-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
The canonical SMILES for ethane;2-ethyl-1'-(1,2-oxazol-3-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] is CC.CCc1cc2c(s1)CCOC21CCN(Cc2ccon2)CC1.
What is the InChIKey of ethane;2-ethyl-1'-(1,2-oxazol-3-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
The InChIKey is RIQSSSKKYKXDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S.C2H6/c1-2-14-11-15-16(22-14)4-9-20-17(15)5-7-19(8-6-17)12-13-3-10-21-18-13;1-2/h3,10-11H,2,4-9,12H2,1H3;1-2H3.
What are the key properties of ethane;2-ethyl-1'-(1,2-oxazol-3-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
ethane;2-ethyl-1'-(1,2-oxazol-3-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] has a molecular weight of 348.51 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-ethyl-1'-(1,2-oxazol-3-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] is sourced from PubChem (CID 169139593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).