2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-5-[2-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazol-4-one

C16H23F3N2OS — CID 58048004

IUPAC2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-5-[2-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazol-4-one
SMILESCC1(CCNCC(F)(F)F)SC(CC2CC3CCC2C3)=NC1=O
InChIInChI=1S/C16H23F3N2OS/c1-15(4-5-20-9-16(17,18)19)14(22)21-13(23-15)8-12-7-10-2-3-11(12)6-10/h10-12,20H,2-9H2,1H3
InChIKeyFKOISSDIPWOGTC-UHFFFAOYSA-N
MW348.43 g/mol
LogP3.79
Rot. Bonds6

About 2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-5-[2-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazol-4-one

2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-5-[2-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazol-4-one (PubChem CID 58048004) has the molecular formula C16H23F3N2OS and a molecular weight of 348.43 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-5-[2-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-5-[2-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazol-4-one
PubChem CID58048004
Molecular FormulaC16H23F3N2OS
Molecular Weight348.43 g/mol
Exact Mass348.15
IUPAC Name2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-5-[2-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazol-4-one
SMILESCC1(CCNCC(F)(F)F)SC(CC2CC3CCC2C3)=NC1=O
InChIInChI=1S/C16H23F3N2OS/c1-15(4-5-20-9-16(17,18)19)14(22)21-13(23-15)8-12-7-10-2-3-11(12)6-10/h10-12,20H,2-9H2,1H3
InChIKeyFKOISSDIPWOGTC-UHFFFAOYSA-N
XLogP3.79
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bicyclo[2.2.1]heptanylmethyl)-5-ethyl-5-methyl-1,3-thiazol-4-one
CID 58048064
(5R)-2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-thiazol-4-one
CID 58048203
1-[4-[[2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-methyl-4-oxo-1,3-thiazol-5-yl]methyl]piperidin-1-yl]heptane-1,6-dione
CID 58048265
2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-1-thia-3-azaspiro[4.5]dec-2-en-4-one
CID 58048418
N'-(2-bicyclo[2.2.1]heptanylmethyl)-N'-methyl-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 55233639
2-(2-bicyclo[2.2.1]heptanylmethyl)-5-[difluoro-[2-(trifluoromethyl)-4-pyridinyl]methyl]-5-methyl-1,3-thiazol-4-one
CID 58048178
2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-(trifluoromethyl)-1,3-thiazol-4-one
CID 58048021
methyl 4-[2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-4-oxo-1,3-thiazol-5-yl]benzoate
CID 58048464
2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-[1,1,1,3,3,3-hexafluoro-2-[2-(1-methylpiperidin-4-yl)ethoxy]propan-2-yl]-5-methyl-1,3-thiazol-4-one
CID 157383641
3-[2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-4-oxo-1,3-thiazol-5-yl]benzamide
CID 58048309
2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-cyclohexyl-1,3-thiazol-4-one
CID 58048164
tert-butyl 4-[3-[[2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-4-oxo-1,3-thiazol-5-yl]oxy]propyl]piperazine-1-carboxylate
CID 58048367

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-5-[2-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazol-4-one?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-5-[2-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazol-4-one (CID 58048004) is 2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-5-[2-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazol-4-one.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-5-[2-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazol-4-one?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-5-[2-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazol-4-one is CC1(CCNCC(F)(F)F)SC(CC2CC3CCC2C3)=NC1=O.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-5-[2-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazol-4-one?
The InChIKey is FKOISSDIPWOGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N2OS/c1-15(4-5-20-9-16(17,18)19)14(22)21-13(23-15)8-12-7-10-2-3-11(12)6-10/h10-12,20H,2-9H2,1H3.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-5-[2-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazol-4-one?
2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-5-[2-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazol-4-one has a molecular weight of 348.43 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-5-[2-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazol-4-one is sourced from PubChem (CID 58048004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).