(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-8-[(3-methylthiophen-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane

C17H23N3O2S — CID 97486184

IUPAC(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-8-[(3-methylthiophen-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane
SMILESCc1noc([C@@H]2CCC3(CCN(Cc4sccc4C)CC3)O2)n1
InChIInChI=1S/C17H23N3O2S/c1-12-4-10-23-15(12)11-20-8-6-17(7-9-20)5-3-14(21-17)16-18-13(2)19-22-16/h4,10,14H,3,5-9,11H2,1-2H3/t14-/m0/s1
InChIKeyJXIYZQSZTSJTIM-AWEZNQCLSA-N
MW333.46 g/mol
LogP3.63
Rot. Bonds3

About (2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-8-[(3-methylthiophen-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane

(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-8-[(3-methylthiophen-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane (PubChem CID 97486184) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is (2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-8-[(3-methylthiophen-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-8-[(3-methylthiophen-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane
PubChem CID97486184
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-8-[(3-methylthiophen-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane
SMILESCc1noc([C@@H]2CCC3(CCN(Cc4sccc4C)CC3)O2)n1
InChIInChI=1S/C17H23N3O2S/c1-12-4-10-23-15(12)11-20-8-6-17(7-9-20)5-3-14(21-17)16-18-13(2)19-22-16/h4,10,14H,3,5-9,11H2,1-2H3/t14-/m0/s1
InChIKeyJXIYZQSZTSJTIM-AWEZNQCLSA-N
XLogP3.63
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-8-[(3-methylthiophen-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane?
The IUPAC name of (2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-8-[(3-methylthiophen-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane (CID 97486184) is (2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-8-[(3-methylthiophen-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane.
What is the SMILES notation for (2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-8-[(3-methylthiophen-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane?
The canonical SMILES for (2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-8-[(3-methylthiophen-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane is Cc1noc([C@@H]2CCC3(CCN(Cc4sccc4C)CC3)O2)n1.
What is the InChIKey of (2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-8-[(3-methylthiophen-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane?
The InChIKey is JXIYZQSZTSJTIM-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-12-4-10-23-15(12)11-20-8-6-17(7-9-20)5-3-14(21-17)16-18-13(2)19-22-16/h4,10,14H,3,5-9,11H2,1-2H3/t14-/m0/s1.
What are the key properties of (2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-8-[(3-methylthiophen-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane?
(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-8-[(3-methylthiophen-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane has a molecular weight of 333.46 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-8-[(3-methylthiophen-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 97486184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).