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

C19H24F3N5O2S — CID 155823533

IUPAC2-methyl-4-[(8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCC3(CCN(c4ncccn4)CC3)C2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5S.C2HF3O2/c1-14-20-15(12-23-14)11-21-8-3-17(13-21)4-9-22(10-5-17)16-18-6-2-7-19-16;3-2(4,5)1(6)7/h2,6-7,12H,3-5,8-11,13H2,1H3;(H,6,7)
InChIKeyNYLNGTVUGNBOOM-UHFFFAOYSA-N
MW443.50 g/mol
LogP3.37
Rot. Bonds3

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

2-methyl-4-[(8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (PubChem CID 155823533) has the molecular formula C19H24F3N5O2S and a molecular weight of 443.50 g/mol. Its IUPAC name is 2-methyl-4-[(8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methyl-4-[(8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
PubChem CID155823533
Molecular FormulaC19H24F3N5O2S
Molecular Weight443.50 g/mol
Exact Mass443.16
IUPAC Name2-methyl-4-[(8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCC3(CCN(c4ncccn4)CC3)C2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5S.C2HF3O2/c1-14-20-15(12-23-14)11-21-8-3-17(13-21)4-9-22(10-5-17)16-18-6-2-7-19-16;3-2(4,5)1(6)7/h2,6-7,12H,3-5,8-11,13H2,1H3;(H,6,7)
InChIKeyNYLNGTVUGNBOOM-UHFFFAOYSA-N
XLogP3.37
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methyl-4-[(8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (CID 155823533) is 2-methyl-4-[(8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methyl-4-[(8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methyl-4-[(8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is Cc1nc(CN2CCC3(CCN(c4ncccn4)CC3)C2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methyl-4-[(8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The InChIKey is NYLNGTVUGNBOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5S.C2HF3O2/c1-14-20-15(12-23-14)11-21-8-3-17(13-21)4-9-22(10-5-17)16-18-6-2-7-19-16;3-2(4,5)1(6)7/h2,6-7,12H,3-5,8-11,13H2,1H3;(H,6,7).
What are the key properties of 2-methyl-4-[(8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
2-methyl-4-[(8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid has a molecular weight of 443.50 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155823533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).