2-(6-methylpyridazin-3-yl)-11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)

C21H25F6N5O5S — CID 118746410

IUPAC2-(6-methylpyridazin-3-yl)-11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(N2CCCC3(COCCN(c4nccs4)C3)C2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5OS.2C2HF3O2/c1-14-3-4-15(20-19-14)21-7-2-5-17(11-21)12-22(8-9-23-13-17)16-18-6-10-24-16;2*3-2(4,5)1(6)7/h3-4,6,10H,2,5,7-9,11-13H2,1H3;2*(H,6,7)
InChIKeyLUHSAUCMHFEERB-UHFFFAOYSA-N
MW573.52 g/mol
LogP3.63
Rot. Bonds2

About 2-(6-methylpyridazin-3-yl)-11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)

2-(6-methylpyridazin-3-yl)-11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746410) has the molecular formula C21H25F6N5O5S and a molecular weight of 573.52 g/mol. Its IUPAC name is 2-(6-methylpyridazin-3-yl)-11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(6-methylpyridazin-3-yl)-11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746410
Molecular FormulaC21H25F6N5O5S
Molecular Weight573.52 g/mol
Exact Mass573.15
IUPAC Name2-(6-methylpyridazin-3-yl)-11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(N2CCCC3(COCCN(c4nccs4)C3)C2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5OS.2C2HF3O2/c1-14-3-4-15(20-19-14)21-7-2-5-17(11-21)12-22(8-9-23-13-17)16-18-6-10-24-16;2*3-2(4,5)1(6)7/h3-4,6,10H,2,5,7-9,11-13H2,1H3;2*(H,6,7)
InChIKeyLUHSAUCMHFEERB-UHFFFAOYSA-N
XLogP3.63
TPSA128.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.52
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methylpyridazin-3-yl)-11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(6-methylpyridazin-3-yl)-11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) (CID 118746410) is 2-(6-methylpyridazin-3-yl)-11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(6-methylpyridazin-3-yl)-11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(6-methylpyridazin-3-yl)-11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(N2CCCC3(COCCN(c4nccs4)C3)C2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(6-methylpyridazin-3-yl)-11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LUHSAUCMHFEERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS.2C2HF3O2/c1-14-3-4-15(20-19-14)21-7-2-5-17(11-21)12-22(8-9-23-13-17)16-18-6-10-24-16;2*3-2(4,5)1(6)7/h3-4,6,10H,2,5,7-9,11-13H2,1H3;2*(H,6,7).
What are the key properties of 2-(6-methylpyridazin-3-yl)-11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
2-(6-methylpyridazin-3-yl)-11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 573.52 g/mol, XLogP of 3.63, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylpyridazin-3-yl)-11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).