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

C17H20F3N5O4S — CID 118744816

IUPAC8-pyrimidin-2-yl-4-(1,3-thiazol-2-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCOCC3(C2)CN(c2nccs2)CCO3)nc1
InChIInChI=1S/C15H19N5O2S.C2HF3O2/c1-2-16-13(17-3-1)19-5-7-21-12-15(10-19)11-20(6-8-22-15)14-18-4-9-23-14;3-2(4,5)1(6)7/h1-4,9H,5-8,10-12H2;(H,6,7)
InChIKeyTXUHLVURJOQJJC-UHFFFAOYSA-N
MW447.44 g/mol
LogP1.68
Rot. Bonds2

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

8-pyrimidin-2-yl-4-(1,3-thiazol-2-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid (PubChem CID 118744816) has the molecular formula C17H20F3N5O4S and a molecular weight of 447.44 g/mol. Its IUPAC name is 8-pyrimidin-2-yl-4-(1,3-thiazol-2-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-pyrimidin-2-yl-4-(1,3-thiazol-2-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
PubChem CID118744816
Molecular FormulaC17H20F3N5O4S
Molecular Weight447.44 g/mol
Exact Mass447.12
IUPAC Name8-pyrimidin-2-yl-4-(1,3-thiazol-2-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCOCC3(C2)CN(c2nccs2)CCO3)nc1
InChIInChI=1S/C15H19N5O2S.C2HF3O2/c1-2-16-13(17-3-1)19-5-7-21-12-15(10-19)11-20(6-8-22-15)14-18-4-9-23-14;3-2(4,5)1(6)7/h1-4,9H,5-8,10-12H2;(H,6,7)
InChIKeyTXUHLVURJOQJJC-UHFFFAOYSA-N
XLogP1.68
TPSA100.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-pyrimidin-2-yl-4-(1,3-thiazol-2-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-pyrimidin-2-yl-4-(1,3-thiazol-2-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid (CID 118744816) is 8-pyrimidin-2-yl-4-(1,3-thiazol-2-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-pyrimidin-2-yl-4-(1,3-thiazol-2-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-pyrimidin-2-yl-4-(1,3-thiazol-2-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cnc(N2CCOCC3(C2)CN(c2nccs2)CCO3)nc1.
What is the InChIKey of 8-pyrimidin-2-yl-4-(1,3-thiazol-2-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The InChIKey is TXUHLVURJOQJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2S.C2HF3O2/c1-2-16-13(17-3-1)19-5-7-21-12-15(10-19)11-20(6-8-22-15)14-18-4-9-23-14;3-2(4,5)1(6)7/h1-4,9H,5-8,10-12H2;(H,6,7).
What are the key properties of 8-pyrimidin-2-yl-4-(1,3-thiazol-2-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
8-pyrimidin-2-yl-4-(1,3-thiazol-2-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid has a molecular weight of 447.44 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-pyrimidin-2-yl-4-(1,3-thiazol-2-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).