2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

C18H26F3N3O5S — CID 155839063

IUPAC2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCc1noc(C)c1CN1CC2(CC(OCC(=O)N(C)C)CS2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O3S.C2HF3O2/c1-11-14(12(2)22-17-11)6-19-9-16(10-19)5-13(8-23-16)21-7-15(20)18(3)4;3-2(4,5)1(6)7/h13H,5-10H2,1-4H3;(H,6,7)
InChIKeyHZJHEZIXNFEJOU-UHFFFAOYSA-N
MW453.48 g/mol
LogP2.09
Rot. Bonds5

About 2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 155839063) has the molecular formula C18H26F3N3O5S and a molecular weight of 453.48 g/mol. Its IUPAC name is 2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
PubChem CID155839063
Molecular FormulaC18H26F3N3O5S
Molecular Weight453.48 g/mol
Exact Mass453.15
IUPAC Name2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCc1noc(C)c1CN1CC2(CC(OCC(=O)N(C)C)CS2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O3S.C2HF3O2/c1-11-14(12(2)22-17-11)6-19-9-16(10-19)5-13(8-23-16)21-7-15(20)18(3)4;3-2(4,5)1(6)7/h13H,5-10H2,1-4H3;(H,6,7)
InChIKeyHZJHEZIXNFEJOU-UHFFFAOYSA-N
XLogP2.09
TPSA96.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (CID 155839063) is 2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is Cc1noc(C)c1CN1CC2(CC(OCC(=O)N(C)C)CS2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is HZJHEZIXNFEJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S.C2HF3O2/c1-11-14(12(2)22-17-11)6-19-9-16(10-19)5-13(8-23-16)21-7-15(20)18(3)4;3-2(4,5)1(6)7/h13H,5-10H2,1-4H3;(H,6,7).
What are the key properties of 2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 453.48 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155839063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).