2-(oxan-4-yl)-11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)

C21H29F6N3O6S — CID 155841561

IUPAC2-(oxan-4-yl)-11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(N2CCOCC3(CCCN(C4CCOCC4)C3)C2)n1
InChIInChI=1S/C17H27N3O2S.2C2HF3O2/c1-4-17(12-19(6-1)15-2-8-21-9-3-15)13-20(7-10-22-14-17)16-18-5-11-23-16;2*3-2(4,5)1(6)7/h5,11,15H,1-4,6-10,12-14H2;2*(H,6,7)
InChIKeySVIWAXDTOPGQII-UHFFFAOYSA-N
MW565.53 g/mol
LogP3.51
Rot. Bonds2

About 2-(oxan-4-yl)-11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)

2-(oxan-4-yl)-11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155841561) has the molecular formula C21H29F6N3O6S and a molecular weight of 565.53 g/mol. Its IUPAC name is 2-(oxan-4-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-(oxan-4-yl)-11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155841561
Molecular FormulaC21H29F6N3O6S
Molecular Weight565.53 g/mol
Exact Mass565.17
IUPAC Name2-(oxan-4-yl)-11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(N2CCOCC3(CCCN(C4CCOCC4)C3)C2)n1
InChIInChI=1S/C17H27N3O2S.2C2HF3O2/c1-4-17(12-19(6-1)15-2-8-21-9-3-15)13-20(7-10-22-14-17)16-18-5-11-23-16;2*3-2(4,5)1(6)7/h5,11,15H,1-4,6-10,12-14H2;2*(H,6,7)
InChIKeySVIWAXDTOPGQII-UHFFFAOYSA-N
XLogP3.51
TPSA112.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.53
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-Ethyl-9-(1,3-thiazol-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118744726
1-(2-Methoxyethyl)-9-(1,3-thiazol-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118744727
(1-Fluorocyclopropyl)-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone
CID 131683876
(3,3-Difluorocyclobutyl)-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone
CID 131684215
11-Ethyl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155835594
11-Pyrazin-2-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155837400
11-(2-Methoxyethyl)-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155838289
11-(2-Methoxyethyl)-2-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 155850336
11-Propan-2-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155855372
3-(4-Methylpiperazin-1-yl)-8-(1,3-thiazol-2-yl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155857308
2-[11-(1,3-Thiazol-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
CID 155860234
3-(Oxolan-3-yl)-11-(1,3-thiazol-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 155869092

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-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-(oxan-4-yl)-11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) (CID 155841561) is 2-(oxan-4-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-(oxan-4-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-(oxan-4-yl)-11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(N2CCOCC3(CCCN(C4CCOCC4)C3)C2)n1.
What is the InChIKey of 2-(oxan-4-yl)-11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SVIWAXDTOPGQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2S.2C2HF3O2/c1-4-17(12-19(6-1)15-2-8-21-9-3-15)13-20(7-10-22-14-17)16-18-5-11-23-16;2*3-2(4,5)1(6)7/h5,11,15H,1-4,6-10,12-14H2;2*(H,6,7).
What are the key properties of 2-(oxan-4-yl)-11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
2-(oxan-4-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 565.53 g/mol, XLogP of 3.51, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-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 155841561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).