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

C18H26F3N3O4S — CID 155869092

IUPAC3-(oxolan-3-yl)-11-(1,3-thiazol-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1csc(N2CCOCC3(CCN(C4CCOC4)CC3)C2)n1
InChIInChI=1S/C16H25N3O2S.C2HF3O2/c1-8-20-11-14(1)18-5-2-16(3-6-18)12-19(7-9-21-13-16)15-17-4-10-22-15;3-2(4,5)1(6)7/h4,10,14H,1-3,5-9,11-13H2;(H,6,7)
InChIKeyJNUOBANBZNKMHP-UHFFFAOYSA-N
MW437.48 g/mol
LogP2.48
Rot. Bonds2

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

3-(oxolan-3-yl)-11-(1,3-thiazol-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid (PubChem CID 155869092) has the molecular formula C18H26F3N3O4S and a molecular weight of 437.48 g/mol. Its IUPAC name is 3-(oxolan-3-yl)-11-(1,3-thiazol-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(oxolan-3-yl)-11-(1,3-thiazol-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
PubChem CID155869092
Molecular FormulaC18H26F3N3O4S
Molecular Weight437.48 g/mol
Exact Mass437.16
IUPAC Name3-(oxolan-3-yl)-11-(1,3-thiazol-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1csc(N2CCOCC3(CCN(C4CCOC4)CC3)C2)n1
InChIInChI=1S/C16H25N3O2S.C2HF3O2/c1-8-20-11-14(1)18-5-2-16(3-6-18)12-19(7-9-21-13-16)15-17-4-10-22-15;3-2(4,5)1(6)7/h4,10,14H,1-3,5-9,11-13H2;(H,6,7)
InChIKeyJNUOBANBZNKMHP-UHFFFAOYSA-N
XLogP2.48
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
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
11-(2-Methoxyethyl)-2-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 155850336
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
2-Hydroxy-1-[11-(1,3-thiazol-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]ethanone
CID 97399531
3-(2-Pyrrolidin-1-ylethyl)-11-(1,3-thiazol-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecane
CID 97412822
3-[(3R)-oxolan-3-yl]-11-(1,3-thiazol-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecane
CID 97502730
3-[(3S)-oxolan-3-yl]-11-(1,3-thiazol-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecane
CID 97502731
2-[11-(1,3-Thiazol-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]ethanol
CID 97502777
3-(Oxolan-3-yl)-11-(1,3-thiazol-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecane
CID 131641630

Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-3-yl)-11-(1,3-thiazol-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is 3-(oxolan-3-yl)-11-(1,3-thiazol-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(oxolan-3-yl)-11-(1,3-thiazol-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(oxolan-3-yl)-11-(1,3-thiazol-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1csc(N2CCOCC3(CCN(C4CCOC4)CC3)C2)n1.
What is the InChIKey of 3-(oxolan-3-yl)-11-(1,3-thiazol-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The InChIKey is JNUOBANBZNKMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S.C2HF3O2/c1-8-20-11-14(1)18-5-2-16(3-6-18)12-19(7-9-21-13-16)15-17-4-10-22-15;3-2(4,5)1(6)7/h4,10,14H,1-3,5-9,11-13H2;(H,6,7).
What are the key properties of 3-(oxolan-3-yl)-11-(1,3-thiazol-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
3-(oxolan-3-yl)-11-(1,3-thiazol-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid has a molecular weight of 437.48 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-3-yl)-11-(1,3-thiazol-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155869092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).