3-pyridin-3-yl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C21H23F6N3O5S — CID 118745903

IUPAC3-pyridin-3-yl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(C2COC3(CCN(Cc4nccs4)CC3)C2)c1
InChIInChI=1S/C17H21N3OS.2C2HF3O2/c1-2-14(11-18-5-1)15-10-17(21-13-15)3-7-20(8-4-17)12-16-19-6-9-22-16;2*3-2(4,5)1(6)7/h1-2,5-6,9,11,15H,3-4,7-8,10,12-13H2;2*(H,6,7)
InChIKeyLMWYYMIBFVJVQV-UHFFFAOYSA-N
MW543.49 g/mol
LogP4.34
Rot. Bonds3

About 3-pyridin-3-yl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

3-pyridin-3-yl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745903) has the molecular formula C21H23F6N3O5S and a molecular weight of 543.49 g/mol. Its IUPAC name is 3-pyridin-3-yl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-pyridin-3-yl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745903
Molecular FormulaC21H23F6N3O5S
Molecular Weight543.49 g/mol
Exact Mass543.13
IUPAC Name3-pyridin-3-yl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(C2COC3(CCN(Cc4nccs4)CC3)C2)c1
InChIInChI=1S/C17H21N3OS.2C2HF3O2/c1-2-14(11-18-5-1)15-10-17(21-13-15)3-7-20(8-4-17)12-16-19-6-9-22-16;2*3-2(4,5)1(6)7/h1-2,5-6,9,11,15H,3-4,7-8,10,12-13H2;2*(H,6,7)
InChIKeyLMWYYMIBFVJVQV-UHFFFAOYSA-N
XLogP4.34
TPSA112.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.49
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-pyridin-3-yl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Pyridin-3-yl-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
CID 118745889
3-Pyridin-3-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
CID 118745891
3-Pyridin-3-yl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
CID 118745904
3-Pyridin-3-yl-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118745888
3-Pyridin-3-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118745890
8-[(5-Methylthiophen-2-yl)methyl]-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746333
N-methyl-N-(pyridin-3-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)
CID 118747069
2-[[3-(Methoxymethyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
CID 118747158
(4S,5R)-4-(pyridin-2-ylmethoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 127022873
(3aS,5R,7aS)-5-(pyridin-3-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 127023040
4-[[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 127023181
4-[[(2S,3S)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 127023358

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-yl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-pyridin-3-yl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 118745903) is 3-pyridin-3-yl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-pyridin-3-yl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-pyridin-3-yl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(C2COC3(CCN(Cc4nccs4)CC3)C2)c1.
What is the InChIKey of 3-pyridin-3-yl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LMWYYMIBFVJVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS.2C2HF3O2/c1-2-14(11-18-5-1)15-10-17(21-13-15)3-7-20(8-4-17)12-16-19-6-9-22-16;2*3-2(4,5)1(6)7/h1-2,5-6,9,11,15H,3-4,7-8,10,12-13H2;2*(H,6,7).
What are the key properties of 3-pyridin-3-yl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
3-pyridin-3-yl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 543.49 g/mol, XLogP of 4.34, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-yl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).