4-pyridin-2-yl-8-(1,3,4-thiadiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

C17H20F3N5O3S — CID 118744300

IUPAC4-pyridin-2-yl-8-(1,3,4-thiadiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(N2CCOC3(CCCN(c4nncs4)C3)C2)nc1
InChIInChI=1S/C15H19N5OS.C2HF3O2/c1-2-6-16-13(4-1)19-8-9-21-15(10-19)5-3-7-20(11-15)14-18-17-12-22-14;3-2(4,5)1(6)7/h1-2,4,6,12H,3,5,7-11H2;(H,6,7)
InChIKeyZGFRRPMZUWPONB-UHFFFAOYSA-N
MW431.44 g/mol
LogP2.44
Rot. Bonds2

About 4-pyridin-2-yl-8-(1,3,4-thiadiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

4-pyridin-2-yl-8-(1,3,4-thiadiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 118744300) has the molecular formula C17H20F3N5O3S and a molecular weight of 431.44 g/mol. Its IUPAC name is 4-pyridin-2-yl-8-(1,3,4-thiadiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-pyridin-2-yl-8-(1,3,4-thiadiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID118744300
Molecular FormulaC17H20F3N5O3S
Molecular Weight431.44 g/mol
Exact Mass431.12
IUPAC Name4-pyridin-2-yl-8-(1,3,4-thiadiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(N2CCOC3(CCCN(c4nncs4)C3)C2)nc1
InChIInChI=1S/C15H19N5OS.C2HF3O2/c1-2-6-16-13(4-1)19-8-9-21-15(10-19)5-3-7-20(11-15)14-18-17-12-22-14;3-2(4,5)1(6)7/h1-2,4,6,12H,3,5,7-11H2;(H,6,7)
InChIKeyZGFRRPMZUWPONB-UHFFFAOYSA-N
XLogP2.44
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-pyridin-2-yl-8-(1,3,4-thiadiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-pyridin-2-yl-8-(1,3,4-thiadiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 118744300) is 4-pyridin-2-yl-8-(1,3,4-thiadiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-pyridin-2-yl-8-(1,3,4-thiadiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-pyridin-2-yl-8-(1,3,4-thiadiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(N2CCOC3(CCCN(c4nncs4)C3)C2)nc1.
What is the InChIKey of 4-pyridin-2-yl-8-(1,3,4-thiadiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is ZGFRRPMZUWPONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5OS.C2HF3O2/c1-2-6-16-13(4-1)19-8-9-21-15(10-19)5-3-7-20(11-15)14-18-17-12-22-14;3-2(4,5)1(6)7/h1-2,4,6,12H,3,5,7-11H2;(H,6,7).
What are the key properties of 4-pyridin-2-yl-8-(1,3,4-thiadiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
4-pyridin-2-yl-8-(1,3,4-thiadiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 431.44 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-2-yl-8-(1,3,4-thiadiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).