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

C21H25F6N5O5S — CID 118746171

IUPAC3-(6-methylpyridazin-3-yl)-11-(1,3-thiazol-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(N2CCC3(CC2)COCCN(c2nccs2)C3)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5OS.2C2HF3O2/c1-14-2-3-15(20-19-14)21-7-4-17(5-8-21)12-22(9-10-23-13-17)16-18-6-11-24-16;2*3-2(4,5)1(6)7/h2-3,6,11H,4-5,7-10,12-13H2,1H3;2*(H,6,7)
InChIKeyMKBPWHIPRGRCNU-UHFFFAOYSA-N
MW573.52 g/mol
LogP3.63
Rot. Bonds2

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

3-(6-methylpyridazin-3-yl)-11-(1,3-thiazol-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746171) has the molecular formula C21H25F6N5O5S and a molecular weight of 573.52 g/mol. Its IUPAC name is 3-(6-methylpyridazin-3-yl)-11-(1,3-thiazol-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-(6-methylpyridazin-3-yl)-11-(1,3-thiazol-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746171
Molecular FormulaC21H25F6N5O5S
Molecular Weight573.52 g/mol
Exact Mass573.15
IUPAC Name3-(6-methylpyridazin-3-yl)-11-(1,3-thiazol-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(N2CCC3(CC2)COCCN(c2nccs2)C3)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5OS.2C2HF3O2/c1-14-2-3-15(20-19-14)21-7-4-17(5-8-21)12-22(9-10-23-13-17)16-18-6-11-24-16;2*3-2(4,5)1(6)7/h2-3,6,11H,4-5,7-10,12-13H2,1H3;2*(H,6,7)
InChIKeyMKBPWHIPRGRCNU-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 3-(6-methylpyridazin-3-yl)-11-(1,3-thiazol-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-(6-methylpyridazin-3-yl)-11-(1,3-thiazol-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) (CID 118746171) is 3-(6-methylpyridazin-3-yl)-11-(1,3-thiazol-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-(6-methylpyridazin-3-yl)-11-(1,3-thiazol-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-(6-methylpyridazin-3-yl)-11-(1,3-thiazol-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(N2CCC3(CC2)COCCN(c2nccs2)C3)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(6-methylpyridazin-3-yl)-11-(1,3-thiazol-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MKBPWHIPRGRCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS.2C2HF3O2/c1-14-2-3-15(20-19-14)21-7-4-17(5-8-21)12-22(9-10-23-13-17)16-18-6-11-24-16;2*3-2(4,5)1(6)7/h2-3,6,11H,4-5,7-10,12-13H2,1H3;2*(H,6,7).
What are the key properties of 3-(6-methylpyridazin-3-yl)-11-(1,3-thiazol-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
3-(6-methylpyridazin-3-yl)-11-(1,3-thiazol-2-yl)-8-oxa-3,11-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 3-(6-methylpyridazin-3-yl)-11-(1,3-thiazol-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).