2-[(4-methyl-1,3-thiazol-2-yl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)

C21H28F6N2O6S2 — CID 155840146

IUPAC2-[(4-methyl-1,3-thiazol-2-yl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1csc(CN2CC3(CC(OCC4CCOCC4)CS3)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O2S2.2C2HF3O2/c1-13-9-22-16(18-13)7-19-11-17(12-19)6-15(10-23-17)21-8-14-2-4-20-5-3-14;2*3-2(4,5)1(6)7/h9,14-15H,2-8,10-12H2,1H3;2*(H,6,7)
InChIKeyZZWRIPINFYQVCP-UHFFFAOYSA-N
MW582.59 g/mol
LogP4.22
Rot. Bonds5

About 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)

2-[(4-methyl-1,3-thiazol-2-yl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155840146) has the molecular formula C21H28F6N2O6S2 and a molecular weight of 582.59 g/mol. Its IUPAC name is 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(4-methyl-1,3-thiazol-2-yl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155840146
Molecular FormulaC21H28F6N2O6S2
Molecular Weight582.59 g/mol
Exact Mass582.13
IUPAC Name2-[(4-methyl-1,3-thiazol-2-yl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1csc(CN2CC3(CC(OCC4CCOCC4)CS3)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O2S2.2C2HF3O2/c1-13-9-22-16(18-13)7-19-11-17(12-19)6-15(10-23-17)21-8-14-2-4-20-5-3-14;2*3-2(4,5)1(6)7/h9,14-15H,2-8,10-12H2,1H3;2*(H,6,7)
InChIKeyZZWRIPINFYQVCP-UHFFFAOYSA-N
XLogP4.22
TPSA109.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.59
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) (CID 155840146) is 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) is Cc1csc(CN2CC3(CC(OCC4CCOCC4)CS3)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ZZWRIPINFYQVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S2.2C2HF3O2/c1-13-9-22-16(18-13)7-19-11-17(12-19)6-15(10-23-17)21-8-14-2-4-20-5-3-14;2*3-2(4,5)1(6)7/h9,14-15H,2-8,10-12H2,1H3;2*(H,6,7).
What are the key properties of 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?
2-[(4-methyl-1,3-thiazol-2-yl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 582.59 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155840146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).