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

C18H22F3N5O2S — CID 155827111

IUPAC2-[(8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCC3(CCN(Cc4nccs4)C3)CC2)nc1
InChIInChI=1S/C16H21N5S.C2HF3O2/c1-5-18-15(19-6-1)21-9-3-16(4-10-21)2-8-20(13-16)12-14-17-7-11-22-14;3-2(4,5)1(6)7/h1,5-7,11H,2-4,8-10,12-13H2;(H,6,7)
InChIKeyNCXNAWBMKDTOLP-UHFFFAOYSA-N
MW429.47 g/mol
LogP3.06
Rot. Bonds3

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

2-[(8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (PubChem CID 155827111) has the molecular formula C18H22F3N5O2S and a molecular weight of 429.47 g/mol. Its IUPAC name is 2-[(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-[(8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
PubChem CID155827111
Molecular FormulaC18H22F3N5O2S
Molecular Weight429.47 g/mol
Exact Mass429.14
IUPAC Name2-[(8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCC3(CCN(Cc4nccs4)C3)CC2)nc1
InChIInChI=1S/C16H21N5S.C2HF3O2/c1-5-18-15(19-6-1)21-9-3-16(4-10-21)2-8-20(13-16)12-14-17-7-11-22-14;3-2(4,5)1(6)7/h1,5-7,11H,2-4,8-10,12-13H2;(H,6,7)
InChIKeyNCXNAWBMKDTOLP-UHFFFAOYSA-N
XLogP3.06
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(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-[(8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (CID 155827111) is 2-[(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-[(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-[(8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cnc(N2CCC3(CCN(Cc4nccs4)C3)CC2)nc1.
What is the InChIKey of 2-[(8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The InChIKey is NCXNAWBMKDTOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5S.C2HF3O2/c1-5-18-15(19-6-1)21-9-3-16(4-10-21)2-8-20(13-16)12-14-17-7-11-22-14;3-2(4,5)1(6)7/h1,5-7,11H,2-4,8-10,12-13H2;(H,6,7).
What are the key properties of 2-[(8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
2-[(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 429.47 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(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 155827111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).