(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane

C17H20FN3O2S — CID 97419620

IUPAC(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane
SMILESFc1cccnc1O[C@H]1CO[C@@]2(CCCN(Cc3nccs3)C2)C1
InChIInChI=1S/C17H20FN3O2S/c18-14-3-1-5-20-16(14)23-13-9-17(22-11-13)4-2-7-21(12-17)10-15-19-6-8-24-15/h1,3,5-6,8,13H,2,4,7,9-12H2/t13-,17+/m1/s1
InChIKeyOSVRZSCJRHAYCG-DYVFJYSZSA-N
MW349.43 g/mol
LogP2.88
Rot. Bonds4

About (3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane

(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane (PubChem CID 97419620) has the molecular formula C17H20FN3O2S and a molecular weight of 349.43 g/mol. Its IUPAC name is (3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane
PubChem CID97419620
Molecular FormulaC17H20FN3O2S
Molecular Weight349.43 g/mol
Exact Mass349.13
IUPAC Name(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane
SMILESFc1cccnc1O[C@H]1CO[C@@]2(CCCN(Cc3nccs3)C2)C1
InChIInChI=1S/C17H20FN3O2S/c18-14-3-1-5-20-16(14)23-13-9-17(22-11-13)4-2-7-21(12-17)10-15-19-6-8-24-15/h1,3,5-6,8,13H,2,4,7,9-12H2/t13-,17+/m1/s1
InChIKeyOSVRZSCJRHAYCG-DYVFJYSZSA-N
XLogP2.88
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-(pyridin-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane
CID 97419621
(3S,5S)-3-pyridin-2-yloxy-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane
CID 97419752
(3R,5S)-3-(pyridin-2-ylmethoxy)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane
CID 97419554
(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-7-(pyridin-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane
CID 97420082
(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 171695459
[(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrrolidin-1-ylmethanone
CID 97477596
(3S)-3-[(3-fluoro-2-pyridinyl)oxy]-8-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
CID 97419260
(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155837869
(3R,5S)-3-(pyridin-2-ylmethoxy)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155842781
(3S)-3-[(3-fluoro-2-pyridinyl)oxy]-8-(oxan-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
CID 97419274
1-[(3R,5R)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-3-methylsulfonylpropan-1-one
CID 155875338
(3R,5S)-3-pyridin-3-yloxy-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155828448

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane?
The IUPAC name of (3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane (CID 97419620) is (3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane.
What is the SMILES notation for (3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane?
The canonical SMILES for (3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane is Fc1cccnc1O[C@H]1CO[C@@]2(CCCN(Cc3nccs3)C2)C1.
What is the InChIKey of (3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane?
The InChIKey is OSVRZSCJRHAYCG-DYVFJYSZSA-N. The full InChI is InChI=1S/C17H20FN3O2S/c18-14-3-1-5-20-16(14)23-13-9-17(22-11-13)4-2-7-21(12-17)10-15-19-6-8-24-15/h1,3,5-6,8,13H,2,4,7,9-12H2/t13-,17+/m1/s1.
What are the key properties of (3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane?
(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane has a molecular weight of 349.43 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 97419620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).