(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)

C20H21F6N3O6S — CID 155828448

IUPAC(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)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(O[C@H]2CO[C@@]3(CCN(Cc4nccs4)C3)C2)c1
InChIInChI=1S/C16H19N3O2S.2C2HF3O2/c1-2-13(9-17-4-1)21-14-8-16(20-11-14)3-6-19(12-16)10-15-18-5-7-22-15;2*3-2(4,5)1(6)7/h1-2,4-5,7,9,14H,3,6,8,10-12H2;2*(H,6,7)/t14-,16+;;/m1../s1
InChIKeyABKIVIUABRHYQV-WUTOMRCLSA-N
MW545.46 g/mol
LogP3.62
Rot. Bonds4

About (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)

(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) (PubChem CID 155828448) has the molecular formula C20H21F6N3O6S and a molecular weight of 545.46 g/mol. Its IUPAC name is (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).

Molecular Properties

Compound Name(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)
PubChem CID155828448
Molecular FormulaC20H21F6N3O6S
Molecular Weight545.46 g/mol
Exact Mass545.11
IUPAC Name(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)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(O[C@H]2CO[C@@]3(CCN(Cc4nccs4)C3)C2)c1
InChIInChI=1S/C16H19N3O2S.2C2HF3O2/c1-2-13(9-17-4-1)21-14-8-16(20-11-14)3-6-19(12-16)10-15-18-5-7-22-15;2*3-2(4,5)1(6)7/h1-2,4-5,7,9,14H,3,6,8,10-12H2;2*(H,6,7)/t14-,16+;;/m1../s1
InChIKeyABKIVIUABRHYQV-WUTOMRCLSA-N
XLogP3.62
TPSA122.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.46
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(3S,5S)-7-(pyridin-3-ylmethyl)-3-pyridin-3-yloxy-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 171695613
9-(furan-2-ylmethyl)-3-pyridin-3-yloxy-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155842299
7-pyridin-3-yloxy-2-(1,3-thiazol-2-ylmethyl)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
CID 155824411
(3S,5S)-3-(pyridin-3-ylmethoxy)-7-(pyridin-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)
CID 155863457
(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
(3R,5S)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
CID 155847228
3-(pyridin-3-yloxymethyl)-8-(1,3-thiazol-2-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155852908
8-(4-fluorophenyl)sulfonyl-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155852803
4,9-bis(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155853847
(3R,5S)-7-(furan-2-ylmethyl)-3-pyridin-3-yloxy-1-oxa-7-azaspiro[4.4]nonane
CID 97394419
N,N-dimethyl-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane-8-sulfonamide;2,2,2-trifluoroacetic acid
CID 155852804
(2-methoxy-3-pyridinyl)-[(3R,5S)-3-pyridin-3-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid
CID 171696419

Frequently Asked Questions

What is the IUPAC name of (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)?
The IUPAC name of (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) is (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).
What is the SMILES notation for (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)?
The canonical SMILES for (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) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(O[C@H]2CO[C@@]3(CCN(Cc4nccs4)C3)C2)c1.
What is the InChIKey of (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)?
The InChIKey is ABKIVIUABRHYQV-WUTOMRCLSA-N. The full InChI is InChI=1S/C16H19N3O2S.2C2HF3O2/c1-2-13(9-17-4-1)21-14-8-16(20-11-14)3-6-19(12-16)10-15-18-5-7-22-15;2*3-2(4,5)1(6)7/h1-2,4-5,7,9,14H,3,6,8,10-12H2;2*(H,6,7)/t14-,16+;;/m1../s1.
What are the key properties of (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)?
(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) has a molecular weight of 545.46 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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) is sourced from PubChem (CID 155828448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).