ethane;1-[2-(1-methylpiperidin-4-yl)ethyl]-4-methylsulfanyl-9-oxa-1-azaspiro[5.5]undecane

C20H40N2OS — CID 172630890

IUPACethane;1-[2-(1-methylpiperidin-4-yl)ethyl]-4-methylsulfanyl-9-oxa-1-azaspiro[5.5]undecane
SMILESCC.CSC1CCN(CCC2CCN(C)CC2)C2(CCOCC2)C1
InChIInChI=1S/C18H34N2OS.C2H6/c1-19-9-3-16(4-10-19)5-11-20-12-6-17(22-2)15-18(20)7-13-21-14-8-18;1-2/h16-17H,3-15H2,1-2H3;1-2H3
InChIKeyMMJWSFOYSIKWMX-UHFFFAOYSA-N
MW356.62 g/mol
LogP4.12
Rot. Bonds4

About ethane;1-[2-(1-methylpiperidin-4-yl)ethyl]-4-methylsulfanyl-9-oxa-1-azaspiro[5.5]undecane

ethane;1-[2-(1-methylpiperidin-4-yl)ethyl]-4-methylsulfanyl-9-oxa-1-azaspiro[5.5]undecane (PubChem CID 172630890) has the molecular formula C20H40N2OS and a molecular weight of 356.62 g/mol. Its IUPAC name is ethane;1-[2-(1-methylpiperidin-4-yl)ethyl]-4-methylsulfanyl-9-oxa-1-azaspiro[5.5]undecane.

Molecular Properties

Compound Nameethane;1-[2-(1-methylpiperidin-4-yl)ethyl]-4-methylsulfanyl-9-oxa-1-azaspiro[5.5]undecane
PubChem CID172630890
Molecular FormulaC20H40N2OS
Molecular Weight356.62 g/mol
Exact Mass356.29
IUPAC Nameethane;1-[2-(1-methylpiperidin-4-yl)ethyl]-4-methylsulfanyl-9-oxa-1-azaspiro[5.5]undecane
SMILESCC.CSC1CCN(CCC2CCN(C)CC2)C2(CCOCC2)C1
InChIInChI=1S/C18H34N2OS.C2H6/c1-19-9-3-16(4-10-19)5-11-20-12-6-17(22-2)15-18(20)7-13-21-14-8-18;1-2/h16-17H,3-15H2,1-2H3;1-2H3
InChIKeyMMJWSFOYSIKWMX-UHFFFAOYSA-N
XLogP4.12
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.62
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-methyl-5-[2-(1-methylpiperidin-4-yl)ethyl]-5-azaspiro[3.5]nonane
CID 172630127
4-[2-(1-methylpiperidin-4-yl)ethyl]-9-propan-2-yl-1-oxa-4,9-diazacycloundecane
CID 167088937
8-tert-butyl-5-[2-(1-tert-butylpiperidin-4-yl)ethyl]-5-azaspiro[3.5]nonane
CID 176634043
1-methyl-4-[2-(1-methylpiperidin-4-yl)ethyl]piperazine
CID 21129707
2-methyl-5-[(1-methylpiperidin-4-yl)methyl]-8-oxa-5-azaspiro[3.5]nonane
CID 167009656
2-methyl-7-[2-(1-methylpiperidin-4-yl)ethyl]-2,7-diazaspiro[3.5]nonane
CID 169319615
4-(2-chloroethyl)-1-methylpiperidine
CID 22568277
2-(1-methylpiperidin-4-yl)ethylphosphonous acid
CID 143159252
4-[2-(2-ethylpyrrolidin-2-yl)ethyl]-1-methylpiperidine
CID 117271420
1-methyl-4-[2-(2-methylpyrrolidin-2-yl)ethyl]piperidine
CID 117271418
1,4-dimethylpiperidine;4-ethyl-1-methylpiperidine;4-methylmorpholine
CID 142096789
S-methyl 3-(1-methylpiperidin-4-yl)propanethioate
CID 147245014

Frequently Asked Questions

What is the IUPAC name of ethane;1-[2-(1-methylpiperidin-4-yl)ethyl]-4-methylsulfanyl-9-oxa-1-azaspiro[5.5]undecane?
The IUPAC name of ethane;1-[2-(1-methylpiperidin-4-yl)ethyl]-4-methylsulfanyl-9-oxa-1-azaspiro[5.5]undecane (CID 172630890) is ethane;1-[2-(1-methylpiperidin-4-yl)ethyl]-4-methylsulfanyl-9-oxa-1-azaspiro[5.5]undecane.
What is the SMILES notation for ethane;1-[2-(1-methylpiperidin-4-yl)ethyl]-4-methylsulfanyl-9-oxa-1-azaspiro[5.5]undecane?
The canonical SMILES for ethane;1-[2-(1-methylpiperidin-4-yl)ethyl]-4-methylsulfanyl-9-oxa-1-azaspiro[5.5]undecane is CC.CSC1CCN(CCC2CCN(C)CC2)C2(CCOCC2)C1.
What is the InChIKey of ethane;1-[2-(1-methylpiperidin-4-yl)ethyl]-4-methylsulfanyl-9-oxa-1-azaspiro[5.5]undecane?
The InChIKey is MMJWSFOYSIKWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2OS.C2H6/c1-19-9-3-16(4-10-19)5-11-20-12-6-17(22-2)15-18(20)7-13-21-14-8-18;1-2/h16-17H,3-15H2,1-2H3;1-2H3.
What are the key properties of ethane;1-[2-(1-methylpiperidin-4-yl)ethyl]-4-methylsulfanyl-9-oxa-1-azaspiro[5.5]undecane?
ethane;1-[2-(1-methylpiperidin-4-yl)ethyl]-4-methylsulfanyl-9-oxa-1-azaspiro[5.5]undecane has a molecular weight of 356.62 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[2-(1-methylpiperidin-4-yl)ethyl]-4-methylsulfanyl-9-oxa-1-azaspiro[5.5]undecane is sourced from PubChem (CID 172630890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).