2-[(4-methyl-1,3-thiazol-2-yl)methyl]-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)

C20H22F6N4O6S — CID 155847642

IUPAC2-[(4-methyl-1,3-thiazol-2-yl)methyl]-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1csc(CN2CC3(CC(Oc4cnccn4)CCO3)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N4O2S.2C2HF3O2/c1-12-9-23-15(19-12)8-20-10-16(11-20)6-13(2-5-21-16)22-14-7-17-3-4-18-14;2*3-2(4,5)1(6)7/h3-4,7,9,13H,2,5-6,8,10-11H2,1H3;2*(H,6,7)
InChIKeyMADATHNFVHOROD-UHFFFAOYSA-N
MW560.47 g/mol
LogP3.32
Rot. Bonds4

About 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)

2-[(4-methyl-1,3-thiazol-2-yl)methyl]-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155847642) has the molecular formula C20H22F6N4O6S and a molecular weight of 560.47 g/mol. Its IUPAC name is 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(4-methyl-1,3-thiazol-2-yl)methyl]-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155847642
Molecular FormulaC20H22F6N4O6S
Molecular Weight560.47 g/mol
Exact Mass560.12
IUPAC Name2-[(4-methyl-1,3-thiazol-2-yl)methyl]-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1csc(CN2CC3(CC(Oc4cnccn4)CCO3)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N4O2S.2C2HF3O2/c1-12-9-23-15(19-12)8-20-10-16(11-20)6-13(2-5-21-16)22-14-7-17-3-4-18-14;2*3-2(4,5)1(6)7/h3-4,7,9,13H,2,5-6,8,10-11H2,1H3;2*(H,6,7)
InChIKeyMADATHNFVHOROD-UHFFFAOYSA-N
XLogP3.32
TPSA134.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.47
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

(8S)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane
CID 124803732
2-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155851906
8-pyrazin-2-yloxy-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155830651
(8R)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-8-(2-pyrazin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonane
CID 124803188
2-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155862353
(8R)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane
CID 124805402
(8R)-2-[(5-methylfuran-2-yl)methyl]-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane
CID 124817051
2-[(4-fluorophenyl)methyl]-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane
CID 131657327
(5R,9S)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
CID 155837507
2-[(1-ethylpyrazol-4-yl)methyl]-8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 171695335
(8S)-8-[(5-methyl-3-pyridinyl)methoxy]-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane
CID 124913797
(5-methylpyrazin-2-yl)-(8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)methanone
CID 131649493

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) (CID 155847642) is 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) is Cc1csc(CN2CC3(CC(Oc4cnccn4)CCO3)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MADATHNFVHOROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S.2C2HF3O2/c1-12-9-23-15(19-12)8-20-10-16(11-20)6-13(2-5-21-16)22-14-7-17-3-4-18-14;2*3-2(4,5)1(6)7/h3-4,7,9,13H,2,5-6,8,10-11H2,1H3;2*(H,6,7).
What are the key properties of 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?
2-[(4-methyl-1,3-thiazol-2-yl)methyl]-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 560.47 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155847642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).