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

C19H27F6N3O5S — CID 155845401

IUPAC2-[[1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1CCCC12CCN(Cc1nccs1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N3OS.2C2HF3O2/c1-19-11-10-18-7-2-3-15(18)4-8-17(9-5-15)13-14-16-6-12-20-14;2*3-2(4,5)1(6)7/h6,12H,2-5,7-11,13H2,1H3;2*(H,6,7)
InChIKeyPTVMWIMZGUXBLF-UHFFFAOYSA-N
MW523.50 g/mol
LogP3.49
Rot. Bonds5

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

2-[[1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155845401) has the molecular formula C19H27F6N3O5S and a molecular weight of 523.50 g/mol. Its IUPAC name is 2-[[1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[[1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID155845401
Molecular FormulaC19H27F6N3O5S
Molecular Weight523.50 g/mol
Exact Mass523.16
IUPAC Name2-[[1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1CCCC12CCN(Cc1nccs1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N3OS.2C2HF3O2/c1-19-11-10-18-7-2-3-15(18)4-8-17(9-5-15)13-14-16-6-12-20-14;2*3-2(4,5)1(6)7/h6,12H,2-5,7-11,13H2,1H3;2*(H,6,7)
InChIKeyPTVMWIMZGUXBLF-UHFFFAOYSA-N
XLogP3.49
TPSA103.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.50
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(1-Methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 118742885
1-(2-Methoxyethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
CID 118745102
2-[[2-(Oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 118745764
2-[[1-(Cyclopropylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 118745765
N,N-dimethyl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 118745958
2-(Oxan-4-yl)-10-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746963
(5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 127023659
4-[4-[2-(1,3-Thiazol-2-yl)pyrrolidin-1-yl]butyl]morpholine;bis(2,2,2-trifluoroacetic acid)
CID 154885131
(3aS,7R,7aR)-N,N-dimethyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine;bis(2,2,2-trifluoroacetic acid)
CID 155826447
2-[[2-(Cyclopropylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155829781
9-(Cyclopropylmethyl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155829871
3-Ethyl-13-(2-methoxyethyl)-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)
CID 155831865

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[[1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 155845401) is 2-[[1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[[1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[[1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is COCCN1CCCC12CCN(Cc1nccs1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PTVMWIMZGUXBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3OS.2C2HF3O2/c1-19-11-10-18-7-2-3-15(18)4-8-17(9-5-15)13-14-16-6-12-20-14;2*3-2(4,5)1(6)7/h6,12H,2-5,7-11,13H2,1H3;2*(H,6,7).
What are the key properties of 2-[[1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
2-[[1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 523.50 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155845401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).