2-methyl-4-[(2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

C21H25F6N5O4S — CID 155831892

IUPAC2-methyl-4-[(2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2CCC3(CC2)CCN(c2ncccn2)C3)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5S.2C2HF3O2/c1-14-20-15(12-23-14)11-21-8-3-17(4-9-21)5-10-22(13-17)16-18-6-2-7-19-16;2*3-2(4,5)1(6)7/h2,6-7,12H,3-5,8-11,13H2,1H3;2*(H,6,7)
InChIKeyJRLAWHVGMNYFII-UHFFFAOYSA-N
MW557.52 g/mol
LogP4.00
Rot. Bonds3

About 2-methyl-4-[(2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

2-methyl-4-[(2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155831892) has the molecular formula C21H25F6N5O4S and a molecular weight of 557.52 g/mol. Its IUPAC name is 2-methyl-4-[(2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-methyl-4-[(2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID155831892
Molecular FormulaC21H25F6N5O4S
Molecular Weight557.52 g/mol
Exact Mass557.15
IUPAC Name2-methyl-4-[(2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2CCC3(CC2)CCN(c2ncccn2)C3)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5S.2C2HF3O2/c1-14-20-15(12-23-14)11-21-8-3-17(4-9-21)5-10-22(13-17)16-18-6-2-7-19-16;2*3-2(4,5)1(6)7/h2,6-7,12H,3-5,8-11,13H2,1H3;2*(H,6,7)
InChIKeyJRLAWHVGMNYFII-UHFFFAOYSA-N
XLogP4.00
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.52
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-methyl-4-[(2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-methyl-4-[(2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 155831892) is 2-methyl-4-[(2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-methyl-4-[(2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-methyl-4-[(2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is Cc1nc(CN2CCC3(CC2)CCN(c2ncccn2)C3)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methyl-4-[(2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is JRLAWHVGMNYFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5S.2C2HF3O2/c1-14-20-15(12-23-14)11-21-8-3-17(4-9-21)5-10-22(13-17)16-18-6-2-7-19-16;2*3-2(4,5)1(6)7/h2,6-7,12H,3-5,8-11,13H2,1H3;2*(H,6,7).
What are the key properties of 2-methyl-4-[(2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
2-methyl-4-[(2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 557.52 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155831892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).