1,1-dimethyl-3-[[6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methyl]urea;2,2,2-trifluoroacetic acid

C17H25F3N4O3S — CID 155832084

IUPAC1,1-dimethyl-3-[[6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methyl]urea;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)NCC1CC12CCN(Cc1nccs1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4OS.C2HF3O2/c1-18(2)14(20)17-10-12-9-15(12)3-6-19(7-4-15)11-13-16-5-8-21-13;3-2(4,5)1(6)7/h5,8,12H,3-4,6-7,9-11H2,1-2H3,(H,17,20);(H,6,7)
InChIKeyOYTNUPYTGTUVHX-UHFFFAOYSA-N
MW422.47 g/mol
LogP2.65
Rot. Bonds4

About 1,1-dimethyl-3-[[6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methyl]urea;2,2,2-trifluoroacetic acid

1,1-dimethyl-3-[[6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 155832084) has the molecular formula C17H25F3N4O3S and a molecular weight of 422.47 g/mol. Its IUPAC name is 1,1-dimethyl-3-[[6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1,1-dimethyl-3-[[6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methyl]urea;2,2,2-trifluoroacetic acid
PubChem CID155832084
Molecular FormulaC17H25F3N4O3S
Molecular Weight422.47 g/mol
Exact Mass422.16
IUPAC Name1,1-dimethyl-3-[[6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methyl]urea;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)NCC1CC12CCN(Cc1nccs1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4OS.C2HF3O2/c1-18(2)14(20)17-10-12-9-15(12)3-6-19(7-4-15)11-13-16-5-8-21-13;3-2(4,5)1(6)7/h5,8,12H,3-4,6-7,9-11H2,1-2H3,(H,17,20);(H,6,7)
InChIKeyOYTNUPYTGTUVHX-UHFFFAOYSA-N
XLogP2.65
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,2-difluoroethyl)-2-[2-[methyl(1,3-thiazol-2-ylmethyl)amino]-6-azaspiro[2.5]octan-6-yl]-2-oxoacetamide
CID 132399528
Pyrrolidin-1-yl-[9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155826703
N,N-dimethyl-9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155831927
N-[[6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155832389
1-[1-(1,3-Thiazol-2-ylmethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155840110
N-propan-2-yl-2-[(1S,5R)-3-(1,3-thiazol-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide;2,2,2-trifluoroacetic acid
CID 155841106
N-[[6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid
CID 155848272
4-Methyl-1-(1,3-thiazol-2-ylmethylcarbamoyl)piperidine-4-carboxylic acid
CID 63124077
4-Propyl-1-(1,3-thiazol-2-ylmethylcarbamoyl)piperidine-4-carboxylic acid
CID 63126929
4-Ethyl-1-(1,3-thiazol-2-ylmethylcarbamoyl)piperidine-4-carboxylic acid
CID 63126930
2-Methyl-2-[1-(1,3-thiazol-2-ylmethylcarbamoyl)piperidin-3-yl]propanoic acid
CID 83199708
1,1-dimethyl-3-[[(2R)-6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methyl]urea
CID 97501006

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[[6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methyl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1,1-dimethyl-3-[[6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methyl]urea;2,2,2-trifluoroacetic acid (CID 155832084) is 1,1-dimethyl-3-[[6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methyl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1,1-dimethyl-3-[[6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methyl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1,1-dimethyl-3-[[6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methyl]urea;2,2,2-trifluoroacetic acid is CN(C)C(=O)NCC1CC12CCN(Cc1nccs1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 1,1-dimethyl-3-[[6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methyl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is OYTNUPYTGTUVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4OS.C2HF3O2/c1-18(2)14(20)17-10-12-9-15(12)3-6-19(7-4-15)11-13-16-5-8-21-13;3-2(4,5)1(6)7/h5,8,12H,3-4,6-7,9-11H2,1-2H3,(H,17,20);(H,6,7).
What are the key properties of 1,1-dimethyl-3-[[6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methyl]urea;2,2,2-trifluoroacetic acid?
1,1-dimethyl-3-[[6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 422.47 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[[6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).