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

C19H23F3N4O3S — CID 118744202

IUPAC2-pyridin-2-yl-11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(N2CCCC3(COCCN(c4nccs4)C3)C2)nc1
InChIInChI=1S/C17H22N4OS.C2HF3O2/c1-2-6-18-15(4-1)20-8-3-5-17(12-20)13-21(9-10-22-14-17)16-19-7-11-23-16;3-2(4,5)1(6)7/h1-2,4,6-7,11H,3,5,8-10,12-14H2;(H,6,7)
InChIKeyONCHNFIHKXRCSZ-UHFFFAOYSA-N
MW444.48 g/mol
LogP3.29
Rot. Bonds2

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

2-pyridin-2-yl-11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid (PubChem CID 118744202) has the molecular formula C19H23F3N4O3S and a molecular weight of 444.48 g/mol. Its IUPAC name is 2-pyridin-2-yl-11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-pyridin-2-yl-11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
PubChem CID118744202
Molecular FormulaC19H23F3N4O3S
Molecular Weight444.48 g/mol
Exact Mass444.14
IUPAC Name2-pyridin-2-yl-11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(N2CCCC3(COCCN(c4nccs4)C3)C2)nc1
InChIInChI=1S/C17H22N4OS.C2HF3O2/c1-2-6-18-15(4-1)20-8-3-5-17(12-20)13-21(9-10-22-14-17)16-19-7-11-23-16;3-2(4,5)1(6)7/h1-2,4,6-7,11H,3,5,8-10,12-14H2;(H,6,7)
InChIKeyONCHNFIHKXRCSZ-UHFFFAOYSA-N
XLogP3.29
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-yl-11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-pyridin-2-yl-11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid (CID 118744202) is 2-pyridin-2-yl-11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-pyridin-2-yl-11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-pyridin-2-yl-11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(N2CCCC3(COCCN(c4nccs4)C3)C2)nc1.
What is the InChIKey of 2-pyridin-2-yl-11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The InChIKey is ONCHNFIHKXRCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS.C2HF3O2/c1-2-6-18-15(4-1)20-8-3-5-17(12-20)13-21(9-10-22-14-17)16-19-7-11-23-16;3-2(4,5)1(6)7/h1-2,4,6-7,11H,3,5,8-10,12-14H2;(H,6,7).
What are the key properties of 2-pyridin-2-yl-11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
2-pyridin-2-yl-11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid has a molecular weight of 444.48 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-yl-11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).