2-methyl-4-[(2-prop-2-enoxy-7-azaspiro[3.5]nonan-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid

C18H25F3N2O3S — CID 155853337

IUPAC2-methyl-4-[(2-prop-2-enoxy-7-azaspiro[3.5]nonan-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESC=CCOC1CC2(CCN(Cc3csc(C)n3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2OS.C2HF3O2/c1-3-8-19-15-9-16(10-15)4-6-18(7-5-16)11-14-12-20-13(2)17-14;3-2(4,5)1(6)7/h3,12,15H,1,4-11H2,2H3;(H,6,7)
InChIKeyWBYWSTRLZXYECY-UHFFFAOYSA-N
MW406.47 g/mol
LogP4.03
Rot. Bonds5

About 2-methyl-4-[(2-prop-2-enoxy-7-azaspiro[3.5]nonan-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid

2-methyl-4-[(2-prop-2-enoxy-7-azaspiro[3.5]nonan-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (PubChem CID 155853337) has the molecular formula C18H25F3N2O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is 2-methyl-4-[(2-prop-2-enoxy-7-azaspiro[3.5]nonan-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methyl-4-[(2-prop-2-enoxy-7-azaspiro[3.5]nonan-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
PubChem CID155853337
Molecular FormulaC18H25F3N2O3S
Molecular Weight406.47 g/mol
Exact Mass406.15
IUPAC Name2-methyl-4-[(2-prop-2-enoxy-7-azaspiro[3.5]nonan-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESC=CCOC1CC2(CCN(Cc3csc(C)n3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2OS.C2HF3O2/c1-3-8-19-15-9-16(10-15)4-6-18(7-5-16)11-14-12-20-13(2)17-14;3-2(4,5)1(6)7/h3,12,15H,1,4-11H2,2H3;(H,6,7)
InChIKeyWBYWSTRLZXYECY-UHFFFAOYSA-N
XLogP4.03
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(2-prop-2-enoxy-7-azaspiro[3.5]nonan-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methyl-4-[(2-prop-2-enoxy-7-azaspiro[3.5]nonan-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (CID 155853337) is 2-methyl-4-[(2-prop-2-enoxy-7-azaspiro[3.5]nonan-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methyl-4-[(2-prop-2-enoxy-7-azaspiro[3.5]nonan-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methyl-4-[(2-prop-2-enoxy-7-azaspiro[3.5]nonan-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is C=CCOC1CC2(CCN(Cc3csc(C)n3)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methyl-4-[(2-prop-2-enoxy-7-azaspiro[3.5]nonan-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The InChIKey is WBYWSTRLZXYECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS.C2HF3O2/c1-3-8-19-15-9-16(10-15)4-6-18(7-5-16)11-14-12-20-13(2)17-14;3-2(4,5)1(6)7/h3,12,15H,1,4-11H2,2H3;(H,6,7).
What are the key properties of 2-methyl-4-[(2-prop-2-enoxy-7-azaspiro[3.5]nonan-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
2-methyl-4-[(2-prop-2-enoxy-7-azaspiro[3.5]nonan-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid has a molecular weight of 406.47 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(2-prop-2-enoxy-7-azaspiro[3.5]nonan-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155853337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).