4-[[7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid

C18H25F3N2O4S — CID 155824908

IUPAC4-[[7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid
SMILESCc1noc(C)c1CN1CC2(CC(OCC3CC3)CS2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O2S.C2HF3O2/c1-11-15(12(2)20-17-11)6-18-9-16(10-18)5-14(8-21-16)19-7-13-3-4-13;3-2(4,5)1(6)7/h13-14H,3-10H2,1-2H3;(H,6,7)
InChIKeyLYRGBJGXPXIFRA-UHFFFAOYSA-N
MW422.47 g/mol
LogP3.41
Rot. Bonds5

About 4-[[7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid

4-[[7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid (PubChem CID 155824908) has the molecular formula C18H25F3N2O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is 4-[[7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid
PubChem CID155824908
Molecular FormulaC18H25F3N2O4S
Molecular Weight422.47 g/mol
Exact Mass422.15
IUPAC Name4-[[7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid
SMILESCc1noc(C)c1CN1CC2(CC(OCC3CC3)CS2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O2S.C2HF3O2/c1-11-15(12(2)20-17-11)6-18-9-16(10-18)5-14(8-21-16)19-7-13-3-4-13;3-2(4,5)1(6)7/h13-14H,3-10H2,1-2H3;(H,6,7)
InChIKeyLYRGBJGXPXIFRA-UHFFFAOYSA-N
XLogP3.41
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid (CID 155824908) is 4-[[7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid is Cc1noc(C)c1CN1CC2(CC(OCC3CC3)CS2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid?
The InChIKey is LYRGBJGXPXIFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S.C2HF3O2/c1-11-15(12(2)20-17-11)6-18-9-16(10-18)5-14(8-21-16)19-7-13-3-4-13;3-2(4,5)1(6)7/h13-14H,3-10H2,1-2H3;(H,6,7).
What are the key properties of 4-[[7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid?
4-[[7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid has a molecular weight of 422.47 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155824908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).