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

C22H27F6N5O5S — CID 155824459

IUPAC2-[[3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCOCC1CC2(CCN(Cc3nccs3)CC2)CN1c1ncccn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N5OS.2C2HF3O2/c1-24-13-15-11-18(14-23(15)17-20-5-2-6-21-17)3-8-22(9-4-18)12-16-19-7-10-25-16;2*3-2(4,5)1(6)7/h2,5-7,10,15H,3-4,8-9,11-14H2,1H3;2*(H,6,7)
InChIKeyFFQHTPNEMDDBEP-UHFFFAOYSA-N
MW587.54 g/mol
LogP3.71
Rot. Bonds5

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

2-[[3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155824459) has the molecular formula C22H27F6N5O5S and a molecular weight of 587.54 g/mol. Its IUPAC name is 2-[[3-(methoxymethyl)-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-[[3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID155824459
Molecular FormulaC22H27F6N5O5S
Molecular Weight587.54 g/mol
Exact Mass587.16
IUPAC Name2-[[3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCOCC1CC2(CCN(Cc3nccs3)CC2)CN1c1ncccn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N5OS.2C2HF3O2/c1-24-13-15-11-18(14-23(15)17-20-5-2-6-21-17)3-8-22(9-4-18)12-16-19-7-10-25-16;2*3-2(4,5)1(6)7/h2,5-7,10,15H,3-4,8-9,11-14H2,1H3;2*(H,6,7)
InChIKeyFFQHTPNEMDDBEP-UHFFFAOYSA-N
XLogP3.71
TPSA128.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.54
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[3-(methoxymethyl)-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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Related Compounds

11-[(2-Methyl-1,3-thiazol-4-yl)methyl]-3-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 118743789
10-[(2-Methyl-1,3-thiazol-4-yl)methyl]-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746436
2-(5-Fluoropyrimidin-2-yl)-11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 118746865
N-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)
CID 127022516
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
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
2-[(8-Pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 155827111
11-Pyrimidin-2-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155828476
(4aR,7aS)-4-pyrimidin-2-yl-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155829068
11-Pyrimidin-5-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155829534
N-[2-[(3aS,7aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155829906
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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(methoxymethyl)-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-[[3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 155824459) is 2-[[3-(methoxymethyl)-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-[[3-(methoxymethyl)-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-[[3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is COCC1CC2(CCN(Cc3nccs3)CC2)CN1c1ncccn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[3-(methoxymethyl)-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 FFQHTPNEMDDBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5OS.2C2HF3O2/c1-24-13-15-11-18(14-23(15)17-20-5-2-6-21-17)3-8-22(9-4-18)12-16-19-7-10-25-16;2*3-2(4,5)1(6)7/h2,5-7,10,15H,3-4,8-9,11-14H2,1H3;2*(H,6,7).
What are the key properties of 2-[[3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
2-[[3-(methoxymethyl)-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 587.54 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(methoxymethyl)-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 155824459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).