2-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid

C19H26F3N3O4S2 — CID 155826904

IUPAC2-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
SMILESCc1csc(CN2CC3(CC(OCC(=O)N4CCCC4)CS3)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O2S2.C2HF3O2/c1-13-9-23-15(18-13)7-19-11-17(12-19)6-14(10-24-17)22-8-16(21)20-4-2-3-5-20;3-2(4,5)1(6)7/h9,14H,2-8,10-12H2,1H3;(H,6,7)
InChIKeyCVXBWZNFOFKXQI-UHFFFAOYSA-N
MW481.56 g/mol
LogP2.78
Rot. Bonds5

About 2-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid

2-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 155826904) has the molecular formula C19H26F3N3O4S2 and a molecular weight of 481.56 g/mol. Its IUPAC name is 2-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID155826904
Molecular FormulaC19H26F3N3O4S2
Molecular Weight481.56 g/mol
Exact Mass481.13
IUPAC Name2-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
SMILESCc1csc(CN2CC3(CC(OCC(=O)N4CCCC4)CS3)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O2S2.C2HF3O2/c1-13-9-23-15(18-13)7-19-11-17(12-19)6-14(10-24-17)22-8-16(21)20-4-2-3-5-20;3-2(4,5)1(6)7/h9,14H,2-8,10-12H2,1H3;(H,6,7)
InChIKeyCVXBWZNFOFKXQI-UHFFFAOYSA-N
XLogP2.78
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid (CID 155826904) is 2-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid is Cc1csc(CN2CC3(CC(OCC(=O)N4CCCC4)CS3)C2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is CVXBWZNFOFKXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S2.C2HF3O2/c1-13-9-23-15(18-13)7-19-11-17(12-19)6-14(10-24-17)22-8-16(21)20-4-2-3-5-20;3-2(4,5)1(6)7/h9,14H,2-8,10-12H2,1H3;(H,6,7).
What are the key properties of 2-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
2-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 481.56 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).