3-propan-2-yl-5-[[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid

C16H20F3N3O3S — CID 154891009

IUPAC3-propan-2-yl-5-[[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid
SMILESCC(C)c1cc(CN2CCCC2c2nccs2)on1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19N3OS.C2HF3O2/c1-10(2)12-8-11(18-16-12)9-17-6-3-4-13(17)14-15-5-7-19-14;3-2(4,5)1(6)7/h5,7-8,10,13H,3-4,6,9H2,1-2H3;(H,6,7)
InChIKeyIJVGVOJQJPZCRV-UHFFFAOYSA-N
MW391.42 g/mol
LogP4.22
Rot. Bonds4

About 3-propan-2-yl-5-[[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid

3-propan-2-yl-5-[[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid (PubChem CID 154891009) has the molecular formula C16H20F3N3O3S and a molecular weight of 391.42 g/mol. Its IUPAC name is 3-propan-2-yl-5-[[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-propan-2-yl-5-[[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid
PubChem CID154891009
Molecular FormulaC16H20F3N3O3S
Molecular Weight391.42 g/mol
Exact Mass391.12
IUPAC Name3-propan-2-yl-5-[[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid
SMILESCC(C)c1cc(CN2CCCC2c2nccs2)on1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19N3OS.C2HF3O2/c1-10(2)12-8-11(18-16-12)9-17-6-3-4-13(17)14-15-5-7-19-14;3-2(4,5)1(6)7/h5,7-8,10,13H,3-4,6,9H2,1-2H3;(H,6,7)
InChIKeyIJVGVOJQJPZCRV-UHFFFAOYSA-N
XLogP4.22
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-propan-2-yl-3-[[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]-1,2-oxazole
CID 124757468
N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,3-dimethyl-1,2-oxazole-5-carboxamide
CID 128991018
N-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methylmethanamine
CID 128991723
2,2-Difluoro-1-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-2-(1,3-thiazol-2-yl)ethanone
CID 145895135
1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]methanamine
CID 154753738
2-[1-[(3-Propan-2-yl-1,2-oxazol-5-yl)methylamino]ethyl]-1,3-thiazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
CID 166262673
tert-butyl (2S)-2-[3-(1,3-thiazol-2-yl)-1,2-oxazol-5-yl]pyrrolidine-1-carboxylate
CID 68813915
Tert-butyl 2-[3-(1,3-thiazol-2-yl)-1,2-oxazol-5-yl]pyrrolidine-1-carboxylate
CID 68813918
5-Ethyl-2-propan-2-yl-1,3-thiazole;methane;5-methyl-3-propan-2-yl-1,2-oxazole;2-propan-2-yl-1,3-thiazole
CID 161215550
3,5-Dimethyl-4-propan-2-yl-1,2-oxazole;ethane;methane;3-methyl-5-propan-2-yl-1,2-oxazole;2-propan-2-yl-1,3-thiazole
CID 161245738
3-Ethyl-5-(1,3-thiazol-2-yl)-1,2-oxazole
CID 166103424
5-Tert-butyl-1-[[3-(1,3-thiazol-2-yl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylic acid
CID 178133207

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-5-[[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-propan-2-yl-5-[[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid (CID 154891009) is 3-propan-2-yl-5-[[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-propan-2-yl-5-[[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-propan-2-yl-5-[[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid is CC(C)c1cc(CN2CCCC2c2nccs2)on1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-propan-2-yl-5-[[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid?
The InChIKey is IJVGVOJQJPZCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS.C2HF3O2/c1-10(2)12-8-11(18-16-12)9-17-6-3-4-13(17)14-15-5-7-19-14;3-2(4,5)1(6)7/h5,7-8,10,13H,3-4,6,9H2,1-2H3;(H,6,7).
What are the key properties of 3-propan-2-yl-5-[[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid?
3-propan-2-yl-5-[[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid has a molecular weight of 391.42 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-5-[[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154891009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).