8-pyrimidin-2-yloxy-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)

C19H20F6N4O6S — CID 155850787

IUPAC8-pyrimidin-2-yloxy-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(OC2CCOC3(C2)CN(Cc2nccs2)C3)nc1
InChIInChI=1S/C15H18N4O2S.2C2HF3O2/c1-3-17-14(18-4-1)21-12-2-6-20-15(8-12)10-19(11-15)9-13-16-5-7-22-13;2*3-2(4,5)1(6)7/h1,3-5,7,12H,2,6,8-11H2;2*(H,6,7)
InChIKeyTZXKUVULQMJTBI-UHFFFAOYSA-N
MW546.45 g/mol
LogP3.01
Rot. Bonds4

About 8-pyrimidin-2-yloxy-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)

8-pyrimidin-2-yloxy-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155850787) has the molecular formula C19H20F6N4O6S and a molecular weight of 546.45 g/mol. Its IUPAC name is 8-pyrimidin-2-yloxy-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-pyrimidin-2-yloxy-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155850787
Molecular FormulaC19H20F6N4O6S
Molecular Weight546.45 g/mol
Exact Mass546.10
IUPAC Name8-pyrimidin-2-yloxy-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(OC2CCOC3(C2)CN(Cc2nccs2)C3)nc1
InChIInChI=1S/C15H18N4O2S.2C2HF3O2/c1-3-17-14(18-4-1)21-12-2-6-20-15(8-12)10-19(11-15)9-13-16-5-7-22-13;2*3-2(4,5)1(6)7/h1,3-5,7,12H,2,6,8-11H2;2*(H,6,7)
InChIKeyTZXKUVULQMJTBI-UHFFFAOYSA-N
XLogP3.01
TPSA134.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.45
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

8-Pyrimidin-2-yl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 118743928
N-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)
CID 127022516
2-[[3-(Methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155824459
9-(5-Fluoropyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155827577
11-Pyrimidin-2-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155828476
2-(5-Fluoropyrimidin-2-yl)-8-[(2-methyl-1,3-thiazol-4-yl)methoxy]-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155831727
N-[[(5R,7R)-2-(1,3-thiazol-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155834366
N-(5-fluoropyrimidin-2-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155841948
N-pyrimidin-2-yl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155845984
2-[(4-Methyl-1,3-thiazol-2-yl)methyl]-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155846012
7-(pyrimidin-2-yloxymethyl)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155847749
(3R,3aS,7aR)-N-methyl-N-(pyrimidin-5-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155848927

Frequently Asked Questions

What is the IUPAC name of 8-pyrimidin-2-yloxy-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-pyrimidin-2-yloxy-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) (CID 155850787) is 8-pyrimidin-2-yloxy-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-pyrimidin-2-yloxy-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-pyrimidin-2-yloxy-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(OC2CCOC3(C2)CN(Cc2nccs2)C3)nc1.
What is the InChIKey of 8-pyrimidin-2-yloxy-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is TZXKUVULQMJTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S.2C2HF3O2/c1-3-17-14(18-4-1)21-12-2-6-20-15(8-12)10-19(11-15)9-13-16-5-7-22-13;2*3-2(4,5)1(6)7/h1,3-5,7,12H,2,6,8-11H2;2*(H,6,7).
What are the key properties of 8-pyrimidin-2-yloxy-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?
8-pyrimidin-2-yloxy-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 546.45 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-pyrimidin-2-yloxy-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155850787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).