9-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-oxa-2-thia-9-azaspiro[4.6]undecane

C14H23N3O3S — CID 155958989

IUPAC9-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-oxa-2-thia-9-azaspiro[4.6]undecane
SMILESCOC(C)c1noc(CN2CCOC3(CCSC3)CC2)n1
InChIInChI=1S/C14H23N3O3S/c1-11(18-2)13-15-12(20-16-13)9-17-5-3-14(19-7-6-17)4-8-21-10-14/h11H,3-10H2,1-2H3
InChIKeyMBMPKDHBXYDKPI-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.88
Rot. Bonds4

About 9-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-oxa-2-thia-9-azaspiro[4.6]undecane

9-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-oxa-2-thia-9-azaspiro[4.6]undecane (PubChem CID 155958989) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 9-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-oxa-2-thia-9-azaspiro[4.6]undecane.

Molecular Properties

Compound Name9-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-oxa-2-thia-9-azaspiro[4.6]undecane
PubChem CID155958989
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name9-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-oxa-2-thia-9-azaspiro[4.6]undecane
SMILESCOC(C)c1noc(CN2CCOC3(CCSC3)CC2)n1
InChIInChI=1S/C14H23N3O3S/c1-11(18-2)13-15-12(20-16-13)9-17-5-3-14(19-7-6-17)4-8-21-10-14/h11H,3-10H2,1-2H3
InChIKeyMBMPKDHBXYDKPI-UHFFFAOYSA-N
XLogP1.88
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 9-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-oxa-2-thia-9-azaspiro[4.6]undecane with MolForge

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Related Compounds

(1-aminocyclohexyl)-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]methanone
CID 119900041
1-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-methylpropan-2-ol
CID 111824466
3-(1-methoxyethyl)-5-[[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride
CID 120901647
3-(1-ethoxyethyl)-5-[[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 166210681
5-[[4-[1-(2-fluorophenyl)ethyl]piperazin-1-yl]methyl]-3-(1-methoxyethyl)-1,2,4-oxadiazole
CID 75376263
3-(1-methoxyethyl)-5-[[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 133461730
(2S)-2-amino-1-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 119900031
5-[[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 171992903
5-[[4-(6-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]methyl]-3-(1-methoxyethyl)-1,2,4-oxadiazole
CID 133337586
5-[[4-(1-chloroisoquinolin-3-yl)-1,4-diazepan-1-yl]methyl]-3-(1-methoxyethyl)-1,2,4-oxadiazole
CID 133337585
5-[[4-(2-chloroprop-2-enyl)piperazin-1-yl]methyl]-3-(1-ethoxyethyl)-1,2,4-oxadiazole
CID 71988766
1-[3-[(1S)-1-methoxyethyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine
CID 95757338

Frequently Asked Questions

What is the IUPAC name of 9-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-oxa-2-thia-9-azaspiro[4.6]undecane?
The IUPAC name of 9-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-oxa-2-thia-9-azaspiro[4.6]undecane (CID 155958989) is 9-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-oxa-2-thia-9-azaspiro[4.6]undecane.
What is the SMILES notation for 9-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-oxa-2-thia-9-azaspiro[4.6]undecane?
The canonical SMILES for 9-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-oxa-2-thia-9-azaspiro[4.6]undecane is COC(C)c1noc(CN2CCOC3(CCSC3)CC2)n1.
What is the InChIKey of 9-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-oxa-2-thia-9-azaspiro[4.6]undecane?
The InChIKey is MBMPKDHBXYDKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-11(18-2)13-15-12(20-16-13)9-17-5-3-14(19-7-6-17)4-8-21-10-14/h11H,3-10H2,1-2H3.
What are the key properties of 9-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-oxa-2-thia-9-azaspiro[4.6]undecane?
9-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-oxa-2-thia-9-azaspiro[4.6]undecane has a molecular weight of 313.42 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-oxa-2-thia-9-azaspiro[4.6]undecane is sourced from PubChem (CID 155958989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).