2-methyl-4-[(7-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid

C16H21F3N2O3S — CID 155834391

IUPAC2-methyl-4-[(7-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESC=CCOC1C2CCC1N(Cc1csc(C)n1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N2OS.C2HF3O2/c1-3-6-17-14-11-4-5-13(14)16(7-11)8-12-9-18-10(2)15-12;3-2(4,5)1(6)7/h3,9,11,13-14H,1,4-8H2,2H3;(H,6,7)
InChIKeyIYLBURKVCQKRJE-UHFFFAOYSA-N
MW378.42 g/mol
LogP3.25
Rot. Bonds5

About 2-methyl-4-[(7-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid

2-methyl-4-[(7-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (PubChem CID 155834391) has the molecular formula C16H21F3N2O3S and a molecular weight of 378.42 g/mol. Its IUPAC name is 2-methyl-4-[(7-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methyl-4-[(7-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
PubChem CID155834391
Molecular FormulaC16H21F3N2O3S
Molecular Weight378.42 g/mol
Exact Mass378.12
IUPAC Name2-methyl-4-[(7-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESC=CCOC1C2CCC1N(Cc1csc(C)n1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N2OS.C2HF3O2/c1-3-6-17-14-11-4-5-13(14)16(7-11)8-12-9-18-10(2)15-12;3-2(4,5)1(6)7/h3,9,11,13-14H,1,4-8H2,2H3;(H,6,7)
InChIKeyIYLBURKVCQKRJE-UHFFFAOYSA-N
XLogP3.25
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[8-Ethyl-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 118745718
4-[[8-(Cyclopropylmethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 118745720
3-Ethoxy-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155834421
4-[(7-Methoxy-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 155847088
3-Methoxy-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155848669
(2R,3aS,6aS)-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155853102
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
2-Methyl-4-[(7-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-1,3-thiazole
CID 131647912
4-[[(1R,4S,7R)-7-methoxy-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-methyl-1,3-thiazole
CID 124546567
2-methyl-4-[[(1R,4S,7R)-7-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-1,3-thiazole
CID 124546568
4-[[(1R,4S,7S)-7-methoxy-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-methyl-1,3-thiazole
CID 124803036
2-methyl-4-[[(1R,4S,7S)-7-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-1,3-thiazole
CID 124804906

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(7-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methyl-4-[(7-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (CID 155834391) is 2-methyl-4-[(7-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methyl-4-[(7-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methyl-4-[(7-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is C=CCOC1C2CCC1N(Cc1csc(C)n1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methyl-4-[(7-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The InChIKey is IYLBURKVCQKRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS.C2HF3O2/c1-3-6-17-14-11-4-5-13(14)16(7-11)8-12-9-18-10(2)15-12;3-2(4,5)1(6)7/h3,9,11,13-14H,1,4-8H2,2H3;(H,6,7).
What are the key properties of 2-methyl-4-[(7-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
2-methyl-4-[(7-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid has a molecular weight of 378.42 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(7-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155834391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).