ethyl 3,3,3-trifluoro-2-(pentanoylamino)-2-(1,3-thiazol-2-ylamino)propanoate

C13H18F3N3O3S — CID 607184

IUPACethyl 3,3,3-trifluoro-2-(pentanoylamino)-2-(1,3-thiazol-2-ylamino)propanoate
SMILESCCCCC(=O)NC(Nc1nccs1)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C13H18F3N3O3S/c1-3-5-6-9(20)18-12(13(14,15)16,10(21)22-4-2)19-11-17-7-8-23-11/h7-8H,3-6H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyXHXMYOURADNFBN-UHFFFAOYSA-N
MW353.37 g/mol
LogP2.68
Rot. Bonds8

About ethyl 3,3,3-trifluoro-2-(pentanoylamino)-2-(1,3-thiazol-2-ylamino)propanoate

ethyl 3,3,3-trifluoro-2-(pentanoylamino)-2-(1,3-thiazol-2-ylamino)propanoate (PubChem CID 607184) has the molecular formula C13H18F3N3O3S and a molecular weight of 353.37 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-(pentanoylamino)-2-(1,3-thiazol-2-ylamino)propanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-(pentanoylamino)-2-(1,3-thiazol-2-ylamino)propanoate
PubChem CID607184
Molecular FormulaC13H18F3N3O3S
Molecular Weight353.37 g/mol
Exact Mass353.10
IUPAC Nameethyl 3,3,3-trifluoro-2-(pentanoylamino)-2-(1,3-thiazol-2-ylamino)propanoate
SMILESCCCCC(=O)NC(Nc1nccs1)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C13H18F3N3O3S/c1-3-5-6-9(20)18-12(13(14,15)16,10(21)22-4-2)19-11-17-7-8-23-11/h7-8H,3-6H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyXHXMYOURADNFBN-UHFFFAOYSA-N
XLogP2.68
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 52.68
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 ethyl 3,3,3-trifluoro-2-(pentanoylamino)-2-(1,3-thiazol-2-ylamino)propanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-(pentanoylamino)-2-(1,3-thiazol-2-ylamino)propanoate (CID 607184) is ethyl 3,3,3-trifluoro-2-(pentanoylamino)-2-(1,3-thiazol-2-ylamino)propanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-(pentanoylamino)-2-(1,3-thiazol-2-ylamino)propanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-(pentanoylamino)-2-(1,3-thiazol-2-ylamino)propanoate is CCCCC(=O)NC(Nc1nccs1)(C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-(pentanoylamino)-2-(1,3-thiazol-2-ylamino)propanoate?
The InChIKey is XHXMYOURADNFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O3S/c1-3-5-6-9(20)18-12(13(14,15)16,10(21)22-4-2)19-11-17-7-8-23-11/h7-8H,3-6H2,1-2H3,(H,17,19)(H,18,20).
What are the key properties of ethyl 3,3,3-trifluoro-2-(pentanoylamino)-2-(1,3-thiazol-2-ylamino)propanoate?
ethyl 3,3,3-trifluoro-2-(pentanoylamino)-2-(1,3-thiazol-2-ylamino)propanoate has a molecular weight of 353.37 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2-(pentanoylamino)-2-(1,3-thiazol-2-ylamino)propanoate is sourced from PubChem (CID 607184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).