2-[1-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]ethyl]-1,3-thiazole-5-carboxylic acid;2,2,2-trifluoroacetic acid

C15H18F3N3O5S — CID 166262673

IUPAC2-[1-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]ethyl]-1,3-thiazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)c1cc(CNC(C)c2ncc(C(=O)O)s2)on1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H17N3O3S.C2HF3O2/c1-7(2)10-4-9(19-16-10)5-14-8(3)12-15-6-11(20-12)13(17)18;3-2(4,5)1(6)7/h4,6-8,14H,5H2,1-3H3,(H,17,18);(H,6,7)
InChIKeyWKNXQSSIHZRVQF-UHFFFAOYSA-N
MW409.39 g/mol
LogP3.44
Rot. Bonds6

About 2-[1-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]ethyl]-1,3-thiazole-5-carboxylic acid;2,2,2-trifluoroacetic acid

2-[1-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]ethyl]-1,3-thiazole-5-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 166262673) has the molecular formula C15H18F3N3O5S and a molecular weight of 409.39 g/mol. Its IUPAC name is 2-[1-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]ethyl]-1,3-thiazole-5-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[1-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]ethyl]-1,3-thiazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID166262673
Molecular FormulaC15H18F3N3O5S
Molecular Weight409.39 g/mol
Exact Mass409.09
IUPAC Name2-[1-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]ethyl]-1,3-thiazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)c1cc(CNC(C)c2ncc(C(=O)O)s2)on1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H17N3O3S.C2HF3O2/c1-7(2)10-4-9(19-16-10)5-14-8(3)12-15-6-11(20-12)13(17)18;3-2(4,5)1(6)7/h4,6-8,14H,5H2,1-3H3,(H,17,18);(H,6,7)
InChIKeyWKNXQSSIHZRVQF-UHFFFAOYSA-N
XLogP3.44
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]ethyl]-1,3-thiazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is 2-[1-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]ethyl]-1,3-thiazole-5-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[1-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]ethyl]-1,3-thiazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[1-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]ethyl]-1,3-thiazole-5-carboxylic acid;2,2,2-trifluoroacetic acid is CC(C)c1cc(CNC(C)c2ncc(C(=O)O)s2)on1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[1-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]ethyl]-1,3-thiazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is WKNXQSSIHZRVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S.C2HF3O2/c1-7(2)10-4-9(19-16-10)5-14-8(3)12-15-6-11(20-12)13(17)18;3-2(4,5)1(6)7/h4,6-8,14H,5H2,1-3H3,(H,17,18);(H,6,7).
What are the key properties of 2-[1-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]ethyl]-1,3-thiazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
2-[1-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]ethyl]-1,3-thiazole-5-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 409.39 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]ethyl]-1,3-thiazole-5-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166262673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).