2-[2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-1,3-thiazol-5-yl]butanoate

C13H14F6N3O3S- — CID 57350204

IUPAC2-[2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-1,3-thiazol-5-yl]butanoate
SMILESCCC(=O)NC(Nc1ncc(C(CC)C(=O)[O-])s1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H15F6N3O3S/c1-3-6(9(24)25)7-5-20-10(26-7)22-11(12(14,15)16,13(17,18)19)21-8(23)4-2/h5-6H,3-4H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/p-1
InChIKeyFYGORDZGWYBCJI-UHFFFAOYSA-M
MW406.33 g/mol
LogP2.15
Rot. Bonds7

About 2-[2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-1,3-thiazol-5-yl]butanoate

2-[2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-1,3-thiazol-5-yl]butanoate (PubChem CID 57350204) has the molecular formula C13H14F6N3O3S- and a molecular weight of 406.33 g/mol. Its IUPAC name is 2-[2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-1,3-thiazol-5-yl]butanoate.

Molecular Properties

Compound Name2-[2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-1,3-thiazol-5-yl]butanoate
PubChem CID57350204
Molecular FormulaC13H14F6N3O3S-
Molecular Weight406.33 g/mol
Exact Mass406.07
IUPAC Name2-[2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-1,3-thiazol-5-yl]butanoate
SMILESCCC(=O)NC(Nc1ncc(C(CC)C(=O)[O-])s1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H15F6N3O3S/c1-3-6(9(24)25)7-5-20-10(26-7)22-11(12(14,15)16,13(17,18)19)21-8(23)4-2/h5-6H,3-4H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/p-1
InChIKeyFYGORDZGWYBCJI-UHFFFAOYSA-M
XLogP2.15
TPSA94.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.33
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-1,3-thiazol-5-yl]butanoate?
The IUPAC name of 2-[2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-1,3-thiazol-5-yl]butanoate (CID 57350204) is 2-[2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-1,3-thiazol-5-yl]butanoate.
What is the SMILES notation for 2-[2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-1,3-thiazol-5-yl]butanoate?
The canonical SMILES for 2-[2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-1,3-thiazol-5-yl]butanoate is CCC(=O)NC(Nc1ncc(C(CC)C(=O)[O-])s1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-1,3-thiazol-5-yl]butanoate?
The InChIKey is FYGORDZGWYBCJI-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H15F6N3O3S/c1-3-6(9(24)25)7-5-20-10(26-7)22-11(12(14,15)16,13(17,18)19)21-8(23)4-2/h5-6H,3-4H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/p-1.
What are the key properties of 2-[2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-1,3-thiazol-5-yl]butanoate?
2-[2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-1,3-thiazol-5-yl]butanoate has a molecular weight of 406.33 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-1,3-thiazol-5-yl]butanoate is sourced from PubChem (CID 57350204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).