(3R,5S)-3-ethoxy-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane

C15H24N2O2S — CID 97419453

IUPAC(3R,5S)-3-ethoxy-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane
SMILESCCO[C@H]1CO[C@@]2(CCCN(Cc3nc(C)cs3)C2)C1
InChIInChI=1S/C15H24N2O2S/c1-3-18-13-7-15(19-9-13)5-4-6-17(11-15)8-14-16-12(2)10-20-14/h10,13H,3-9,11H2,1-2H3/t13-,15+/m1/s1
InChIKeyXGGKTDWCFPHHGL-HIFRSBDPSA-N
MW296.44 g/mol
LogP2.61
Rot. Bonds4

About (3R,5S)-3-ethoxy-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane

(3R,5S)-3-ethoxy-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane (PubChem CID 97419453) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is (3R,5S)-3-ethoxy-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3R,5S)-3-ethoxy-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane
PubChem CID97419453
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC Name(3R,5S)-3-ethoxy-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane
SMILESCCO[C@H]1CO[C@@]2(CCCN(Cc3nc(C)cs3)C2)C1
InChIInChI=1S/C15H24N2O2S/c1-3-18-13-7-15(19-9-13)5-4-6-17(11-15)8-14-16-12(2)10-20-14/h10,13H,3-9,11H2,1-2H3/t13-,15+/m1/s1
InChIKeyXGGKTDWCFPHHGL-HIFRSBDPSA-N
XLogP2.61
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-ethoxy-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane?
The IUPAC name of (3R,5S)-3-ethoxy-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane (CID 97419453) is (3R,5S)-3-ethoxy-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane.
What is the SMILES notation for (3R,5S)-3-ethoxy-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane?
The canonical SMILES for (3R,5S)-3-ethoxy-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane is CCO[C@H]1CO[C@@]2(CCCN(Cc3nc(C)cs3)C2)C1.
What is the InChIKey of (3R,5S)-3-ethoxy-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane?
The InChIKey is XGGKTDWCFPHHGL-HIFRSBDPSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-3-18-13-7-15(19-9-13)5-4-6-17(11-15)8-14-16-12(2)10-20-14/h10,13H,3-9,11H2,1-2H3/t13-,15+/m1/s1.
What are the key properties of (3R,5S)-3-ethoxy-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane?
(3R,5S)-3-ethoxy-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane has a molecular weight of 296.44 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-ethoxy-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 97419453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).