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

C18H22F3N5O4S — CID 118743928

IUPAC8-pyrimidin-2-yl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCOCC3(CN(Cc4nccs4)CCO3)C2)nc1
InChIInChI=1S/C16H21N5O2S.C2HF3O2/c1-2-18-15(19-3-1)21-6-7-22-13-16(12-21)11-20(5-8-23-16)10-14-17-4-9-24-14;3-2(4,5)1(6)7/h1-4,9H,5-8,10-13H2;(H,6,7)
InChIKeyYDRYQBHKFSJIJD-UHFFFAOYSA-N
MW461.47 g/mol
LogP1.67
Rot. Bonds3

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

8-pyrimidin-2-yl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid (PubChem CID 118743928) has the molecular formula C18H22F3N5O4S and a molecular weight of 461.47 g/mol. Its IUPAC name is 8-pyrimidin-2-yl-4-(1,3-thiazol-2-ylmethyl)-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-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
PubChem CID118743928
Molecular FormulaC18H22F3N5O4S
Molecular Weight461.47 g/mol
Exact Mass461.13
IUPAC Name8-pyrimidin-2-yl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCOCC3(CN(Cc4nccs4)CCO3)C2)nc1
InChIInChI=1S/C16H21N5O2S.C2HF3O2/c1-2-18-15(19-3-1)21-6-7-22-13-16(12-21)11-20(5-8-23-16)10-14-17-4-9-24-14;3-2(4,5)1(6)7/h1-4,9H,5-8,10-13H2;(H,6,7)
InChIKeyYDRYQBHKFSJIJD-UHFFFAOYSA-N
XLogP1.67
TPSA100.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 8-pyrimidin-2-yl-4-(1,3-thiazol-2-ylmethyl)-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-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid (CID 118743928) is 8-pyrimidin-2-yl-4-(1,3-thiazol-2-ylmethyl)-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-ylmethyl)-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-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cnc(N2CCOCC3(CN(Cc4nccs4)CCO3)C2)nc1.
What is the InChIKey of 8-pyrimidin-2-yl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The InChIKey is YDRYQBHKFSJIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S.C2HF3O2/c1-2-18-15(19-3-1)21-6-7-22-13-16(12-21)11-20(5-8-23-16)10-14-17-4-9-24-14;3-2(4,5)1(6)7/h1-4,9H,5-8,10-13H2;(H,6,7).
What are the key properties of 8-pyrimidin-2-yl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
8-pyrimidin-2-yl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid has a molecular weight of 461.47 g/mol, XLogP of 1.67, 3 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-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).