2-[(7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

C20H23F6N5O4S — CID 155825503

IUPAC2-[(7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCCC3(CCN(Cc4nccs4)C3)C2)nc1
InChIInChI=1S/C16H21N5S.2C2HF3O2/c1-3-16(13-21(8-1)15-18-5-2-6-19-15)4-9-20(12-16)11-14-17-7-10-22-14;2*3-2(4,5)1(6)7/h2,5-7,10H,1,3-4,8-9,11-13H2;2*(H,6,7)
InChIKeyTZTMEGMCXBSWCF-UHFFFAOYSA-N
MW543.49 g/mol
LogP3.69
Rot. Bonds3

About 2-[(7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

2-[(7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155825503) has the molecular formula C20H23F6N5O4S and a molecular weight of 543.49 g/mol. Its IUPAC name is 2-[(7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID155825503
Molecular FormulaC20H23F6N5O4S
Molecular Weight543.49 g/mol
Exact Mass543.14
IUPAC Name2-[(7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCCC3(CCN(Cc4nccs4)C3)C2)nc1
InChIInChI=1S/C16H21N5S.2C2HF3O2/c1-3-16(13-21(8-1)15-18-5-2-6-19-15)4-9-20(12-16)11-14-17-7-10-22-14;2*3-2(4,5)1(6)7/h2,5-7,10H,1,3-4,8-9,11-13H2;2*(H,6,7)
InChIKeyTZTMEGMCXBSWCF-UHFFFAOYSA-N
XLogP3.69
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.49
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[(7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 155825503) is 2-[(7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCCC3(CCN(Cc4nccs4)C3)C2)nc1.
What is the InChIKey of 2-[(7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is TZTMEGMCXBSWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5S.2C2HF3O2/c1-3-16(13-21(8-1)15-18-5-2-6-19-15)4-9-20(12-16)11-14-17-7-10-22-14;2*3-2(4,5)1(6)7/h2,5-7,10H,1,3-4,8-9,11-13H2;2*(H,6,7).
What are the key properties of 2-[(7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
2-[(7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 543.49 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155825503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).