4,9-bis(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

C20H24F6N4O5S2 — CID 155853847

IUPAC4,9-bis(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CCC3(CC2)CN(Cc2nccs2)CCO3)n1
InChIInChI=1S/C16H22N4OS2.2C2HF3O2/c1-5-19(11-14-17-3-9-22-14)6-2-16(1)13-20(7-8-21-16)12-15-18-4-10-23-15;2*3-2(4,5)1(6)7/h3-4,9-10H,1-2,5-8,11-13H2;2*(H,6,7)
InChIKeyOPXSYZLRZFVRSC-UHFFFAOYSA-N
MW578.56 g/mol
LogP3.73
Rot. Bonds4

About 4,9-bis(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

4,9-bis(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155853847) has the molecular formula C20H24F6N4O5S2 and a molecular weight of 578.56 g/mol. Its IUPAC name is 4,9-bis(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4,9-bis(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155853847
Molecular FormulaC20H24F6N4O5S2
Molecular Weight578.56 g/mol
Exact Mass578.11
IUPAC Name4,9-bis(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CCC3(CC2)CN(Cc2nccs2)CCO3)n1
InChIInChI=1S/C16H22N4OS2.2C2HF3O2/c1-5-19(11-14-17-3-9-22-14)6-2-16(1)13-20(7-8-21-16)12-15-18-4-10-23-15;2*3-2(4,5)1(6)7/h3-4,9-10H,1-2,5-8,11-13H2;2*(H,6,7)
InChIKeyOPXSYZLRZFVRSC-UHFFFAOYSA-N
XLogP3.73
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.56
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

9-pyrimidin-2-yl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155860242
9-(pyridin-2-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171696570
9-methylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155823971
furan-3-yl-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 155824954
pyrrolidin-1-yl-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 97450814
[5-[[9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methyl]furan-2-yl]methanol
CID 131897692
4,9-bis(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171693125
4-(1-methylpyrazol-4-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118743868
2-(morpholin-4-ylmethyl)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155838090
2-methyl-1'-(1,3-thiazol-2-ylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid
CID 155851994
pyrazin-2-yl-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 97372269
2-[[2-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155846253

Frequently Asked Questions

What is the IUPAC name of 4,9-bis(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4,9-bis(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (CID 155853847) is 4,9-bis(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4,9-bis(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4,9-bis(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CCC3(CC2)CN(Cc2nccs2)CCO3)n1.
What is the InChIKey of 4,9-bis(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OPXSYZLRZFVRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS2.2C2HF3O2/c1-5-19(11-14-17-3-9-22-14)6-2-16(1)13-20(7-8-21-16)12-15-18-4-10-23-15;2*3-2(4,5)1(6)7/h3-4,9-10H,1-2,5-8,11-13H2;2*(H,6,7).
What are the key properties of 4,9-bis(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
4,9-bis(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 578.56 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-bis(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155853847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).