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

C21H23F6N3O5S2 — CID 155829770

IUPAC2-[(4-methyl-1,3-thiazol-5-yl)methyl]-7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ncsc1CN1CC2(CC(OCc3ccccn3)CS2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N3OS2.2C2HF3O2/c1-13-16(22-12-19-13)7-20-10-17(11-20)6-15(9-23-17)21-8-14-4-2-3-5-18-14;2*3-2(4,5)1(6)7/h2-5,12,15H,6-11H2,1H3;2*(H,6,7)
InChIKeyUVTXOWWFSSTGEX-UHFFFAOYSA-N
MW575.55 g/mol
LogP4.39
Rot. Bonds5

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

2-[(4-methyl-1,3-thiazol-5-yl)methyl]-7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155829770) has the molecular formula C21H23F6N3O5S2 and a molecular weight of 575.55 g/mol. Its IUPAC name is 2-[(4-methyl-1,3-thiazol-5-yl)methyl]-7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(4-methyl-1,3-thiazol-5-yl)methyl]-7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155829770
Molecular FormulaC21H23F6N3O5S2
Molecular Weight575.55 g/mol
Exact Mass575.10
IUPAC Name2-[(4-methyl-1,3-thiazol-5-yl)methyl]-7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ncsc1CN1CC2(CC(OCc3ccccn3)CS2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N3OS2.2C2HF3O2/c1-13-16(22-12-19-13)7-20-10-17(11-20)6-15(9-23-17)21-8-14-4-2-3-5-18-14;2*3-2(4,5)1(6)7/h2-5,12,15H,6-11H2,1H3;2*(H,6,7)
InChIKeyUVTXOWWFSSTGEX-UHFFFAOYSA-N
XLogP4.39
TPSA112.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.55
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(4-methyl-1,3-thiazol-5-yl)methyl]-7-(pyridin-2-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-5-yl)methyl]-7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[(4-methyl-1,3-thiazol-5-yl)methyl]-7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) (CID 155829770) is 2-[(4-methyl-1,3-thiazol-5-yl)methyl]-7-(pyridin-2-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-5-yl)methyl]-7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(4-methyl-1,3-thiazol-5-yl)methyl]-7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) is Cc1ncsc1CN1CC2(CC(OCc3ccccn3)CS2)C1.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-5-yl)methyl]-7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is UVTXOWWFSSTGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS2.2C2HF3O2/c1-13-16(22-12-19-13)7-20-10-17(11-20)6-15(9-23-17)21-8-14-4-2-3-5-18-14;2*3-2(4,5)1(6)7/h2-5,12,15H,6-11H2,1H3;2*(H,6,7).
What are the key properties of 2-[(4-methyl-1,3-thiazol-5-yl)methyl]-7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?
2-[(4-methyl-1,3-thiazol-5-yl)methyl]-7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 575.55 g/mol, XLogP of 4.39, 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-5-yl)methyl]-7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155829770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).