ethyl 2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-(pentanoylamino)propanoate

C16H22F3N3O3S — CID 3238927

IUPACethyl 2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-(pentanoylamino)propanoate
SMILESCCCCC(=O)NC(Nc1nc(C2CC2)cs1)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C16H22F3N3O3S/c1-3-5-6-12(23)21-15(16(17,18)19,13(24)25-4-2)22-14-20-11(9-26-14)10-7-8-10/h9-10H,3-8H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyOIHKLMJJAUUSMI-UHFFFAOYSA-N
MW393.43 g/mol
LogP3.56
Rot. Bonds9

About ethyl 2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-(pentanoylamino)propanoate

ethyl 2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-(pentanoylamino)propanoate (PubChem CID 3238927) has the molecular formula C16H22F3N3O3S and a molecular weight of 393.43 g/mol. Its IUPAC name is ethyl 2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-(pentanoylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-(pentanoylamino)propanoate
PubChem CID3238927
Molecular FormulaC16H22F3N3O3S
Molecular Weight393.43 g/mol
Exact Mass393.13
IUPAC Nameethyl 2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-(pentanoylamino)propanoate
SMILESCCCCC(=O)NC(Nc1nc(C2CC2)cs1)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C16H22F3N3O3S/c1-3-5-6-12(23)21-15(16(17,18)19,13(24)25-4-2)22-14-20-11(9-26-14)10-7-8-10/h9-10H,3-8H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyOIHKLMJJAUUSMI-UHFFFAOYSA-N
XLogP3.56
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 53.56
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 2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-(pentanoylamino)propanoate?
The IUPAC name of ethyl 2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-(pentanoylamino)propanoate (CID 3238927) is ethyl 2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-(pentanoylamino)propanoate.
What is the SMILES notation for ethyl 2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-(pentanoylamino)propanoate?
The canonical SMILES for ethyl 2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-(pentanoylamino)propanoate is CCCCC(=O)NC(Nc1nc(C2CC2)cs1)(C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-(pentanoylamino)propanoate?
The InChIKey is OIHKLMJJAUUSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O3S/c1-3-5-6-12(23)21-15(16(17,18)19,13(24)25-4-2)22-14-20-11(9-26-14)10-7-8-10/h9-10H,3-8H2,1-2H3,(H,20,22)(H,21,23).
What are the key properties of ethyl 2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-(pentanoylamino)propanoate?
ethyl 2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-(pentanoylamino)propanoate has a molecular weight of 393.43 g/mol, XLogP of 3.56, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-(pentanoylamino)propanoate is sourced from PubChem (CID 3238927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).