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

C20H26F3N3O4S — CID 19974301

IUPAC2-[4-[2-[2-hydroxyethyl-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]propyl]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1ccc(CC(C)N(CCO)CC(O)c2csc(C(F)(F)F)n2)cc1
InChIInChI=1S/C20H26F3N3O4S/c1-13(9-14-3-5-15(6-4-14)30-11-18(29)24-2)26(7-8-27)10-17(28)16-12-31-19(25-16)20(21,22)23/h3-6,12-13,17,27-28H,7-11H2,1-2H3,(H,24,29)
InChIKeyOUROOSLULAZNOT-UHFFFAOYSA-N
MW461.51 g/mol
LogP2.25
Rot. Bonds11

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

2-[4-[2-[2-hydroxyethyl-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]propyl]phenoxy]-N-methylacetamide (PubChem CID 19974301) has the molecular formula C20H26F3N3O4S and a molecular weight of 461.51 g/mol. Its IUPAC name is 2-[4-[2-[2-hydroxyethyl-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]propyl]phenoxy]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[2-[2-hydroxyethyl-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]propyl]phenoxy]-N-methylacetamide
PubChem CID19974301
Molecular FormulaC20H26F3N3O4S
Molecular Weight461.51 g/mol
Exact Mass461.16
IUPAC Name2-[4-[2-[2-hydroxyethyl-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]propyl]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1ccc(CC(C)N(CCO)CC(O)c2csc(C(F)(F)F)n2)cc1
InChIInChI=1S/C20H26F3N3O4S/c1-13(9-14-3-5-15(6-4-14)30-11-18(29)24-2)26(7-8-27)10-17(28)16-12-31-19(25-16)20(21,22)23/h3-6,12-13,17,27-28H,7-11H2,1-2H3,(H,24,29)
InChIKeyOUROOSLULAZNOT-UHFFFAOYSA-N
XLogP2.25
TPSA94.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-hydroxyethyl-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]propyl]phenoxy]-N-methylacetamide?
The IUPAC name of 2-[4-[2-[2-hydroxyethyl-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]propyl]phenoxy]-N-methylacetamide (CID 19974301) is 2-[4-[2-[2-hydroxyethyl-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]propyl]phenoxy]-N-methylacetamide.
What is the SMILES notation for 2-[4-[2-[2-hydroxyethyl-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]propyl]phenoxy]-N-methylacetamide?
The canonical SMILES for 2-[4-[2-[2-hydroxyethyl-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]propyl]phenoxy]-N-methylacetamide is CNC(=O)COc1ccc(CC(C)N(CCO)CC(O)c2csc(C(F)(F)F)n2)cc1.
What is the InChIKey of 2-[4-[2-[2-hydroxyethyl-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]propyl]phenoxy]-N-methylacetamide?
The InChIKey is OUROOSLULAZNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N3O4S/c1-13(9-14-3-5-15(6-4-14)30-11-18(29)24-2)26(7-8-27)10-17(28)16-12-31-19(25-16)20(21,22)23/h3-6,12-13,17,27-28H,7-11H2,1-2H3,(H,24,29).
What are the key properties of 2-[4-[2-[2-hydroxyethyl-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]propyl]phenoxy]-N-methylacetamide?
2-[4-[2-[2-hydroxyethyl-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]propyl]phenoxy]-N-methylacetamide has a molecular weight of 461.51 g/mol, XLogP of 2.25, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-hydroxyethyl-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]propyl]phenoxy]-N-methylacetamide is sourced from PubChem (CID 19974301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).