2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]-prop-2-enylamino]propyl]phenoxy]-N-methylacetamide

C21H26F3N3O3S — CID 19974213

IUPAC2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]-prop-2-enylamino]propyl]phenoxy]-N-methylacetamide
SMILESC=CCN(CC(O)c1csc(C(F)(F)F)n1)C(C)Cc1ccc(OCC(=O)NC)cc1
InChIInChI=1S/C21H26F3N3O3S/c1-4-9-27(11-18(28)17-13-31-20(26-17)21(22,23)24)14(2)10-15-5-7-16(8-6-15)30-12-19(29)25-3/h4-8,13-14,18,28H,1,9-12H2,2-3H3,(H,25,29)
InChIKeyOTEPENWOMIRKLJ-UHFFFAOYSA-N
MW457.52 g/mol
LogP3.44
Rot. Bonds11

About 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]-prop-2-enylamino]propyl]phenoxy]-N-methylacetamide

2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]-prop-2-enylamino]propyl]phenoxy]-N-methylacetamide (PubChem CID 19974213) has the molecular formula C21H26F3N3O3S and a molecular weight of 457.52 g/mol. Its IUPAC name is 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]-prop-2-enylamino]propyl]phenoxy]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]-prop-2-enylamino]propyl]phenoxy]-N-methylacetamide
PubChem CID19974213
Molecular FormulaC21H26F3N3O3S
Molecular Weight457.52 g/mol
Exact Mass457.16
IUPAC Name2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]-prop-2-enylamino]propyl]phenoxy]-N-methylacetamide
SMILESC=CCN(CC(O)c1csc(C(F)(F)F)n1)C(C)Cc1ccc(OCC(=O)NC)cc1
InChIInChI=1S/C21H26F3N3O3S/c1-4-9-27(11-18(28)17-13-31-20(26-17)21(22,23)24)14(2)10-15-5-7-16(8-6-15)30-12-19(29)25-3/h4-8,13-14,18,28H,1,9-12H2,2-3H3,(H,25,29)
InChIKeyOTEPENWOMIRKLJ-UHFFFAOYSA-N
XLogP3.44
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]-prop-2-enylamino]propyl]phenoxy]-N-methylacetamide?
The IUPAC name of 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]-prop-2-enylamino]propyl]phenoxy]-N-methylacetamide (CID 19974213) is 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]-prop-2-enylamino]propyl]phenoxy]-N-methylacetamide.
What is the SMILES notation for 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]-prop-2-enylamino]propyl]phenoxy]-N-methylacetamide?
The canonical SMILES for 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]-prop-2-enylamino]propyl]phenoxy]-N-methylacetamide is C=CCN(CC(O)c1csc(C(F)(F)F)n1)C(C)Cc1ccc(OCC(=O)NC)cc1.
What is the InChIKey of 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]-prop-2-enylamino]propyl]phenoxy]-N-methylacetamide?
The InChIKey is OTEPENWOMIRKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O3S/c1-4-9-27(11-18(28)17-13-31-20(26-17)21(22,23)24)14(2)10-15-5-7-16(8-6-15)30-12-19(29)25-3/h4-8,13-14,18,28H,1,9-12H2,2-3H3,(H,25,29).
What are the key properties of 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]-prop-2-enylamino]propyl]phenoxy]-N-methylacetamide?
2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]-prop-2-enylamino]propyl]phenoxy]-N-methylacetamide has a molecular weight of 457.52 g/mol, XLogP of 3.44, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]-prop-2-enylamino]propyl]phenoxy]-N-methylacetamide is sourced from PubChem (CID 19974213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).