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

C17H20F3N3O3S — CID 19974227

IUPAC2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]ethyl]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1ccc(CCNCC(O)c2csc(C(F)(F)F)n2)cc1
InChIInChI=1S/C17H20F3N3O3S/c1-21-15(25)9-26-12-4-2-11(3-5-12)6-7-22-8-14(24)13-10-27-16(23-13)17(18,19)20/h2-5,10,14,22,24H,6-9H2,1H3,(H,21,25)
InChIKeyAMANURYZXDEWOH-UHFFFAOYSA-N
MW403.43 g/mol
LogP2.15
Rot. Bonds9

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

2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]ethyl]phenoxy]-N-methylacetamide (PubChem CID 19974227) has the molecular formula C17H20F3N3O3S and a molecular weight of 403.43 g/mol. Its IUPAC name is 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]ethyl]phenoxy]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]ethyl]phenoxy]-N-methylacetamide
PubChem CID19974227
Molecular FormulaC17H20F3N3O3S
Molecular Weight403.43 g/mol
Exact Mass403.12
IUPAC Name2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]ethyl]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1ccc(CCNCC(O)c2csc(C(F)(F)F)n2)cc1
InChIInChI=1S/C17H20F3N3O3S/c1-21-15(25)9-26-12-4-2-11(3-5-12)6-7-22-8-14(24)13-10-27-16(23-13)17(18,19)20/h2-5,10,14,22,24H,6-9H2,1H3,(H,21,25)
InChIKeyAMANURYZXDEWOH-UHFFFAOYSA-N
XLogP2.15
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-Carboxymethoxyphenyl)-1-methylethyl]-2-hydroxy-2-(2-trifluoromethyl-thiazol-4-yl)ethanamine
CID 18551400
CP-114271
CID 9953045
N-{2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl}-2-phenoxyacetamide
CID 7518480
N-(2-(2-methylthiazol-4-yl)ethyl)-2-phenoxyacetamide
CID 5310131
N-[2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]ethyl]-2-phenoxyacetamide
CID 7287513
N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-2-phenoxyacetamide
CID 7522123
1-[2-Hydroxy-2-(4-methoxyphenyl)ethyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea
CID 45828831
1-[2-Hydroxy-2-(4-methoxyphenyl)ethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea
CID 45828832
N-cyclopropyl-2-[4-[1-[(2-methyl-1,3-thiazol-4-yl)methylamino]ethyl]phenoxy]acetamide
CID 47052540
2-(2-fluorophenoxy)-N-{[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl}propanamide
CID 23613064
2-(4-ethoxyphenyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide
CID 7119097
N-[2-[[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylamino]ethyl]acetamide
CID 8851203

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]ethyl]phenoxy]-N-methylacetamide?
The IUPAC name of 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]ethyl]phenoxy]-N-methylacetamide (CID 19974227) is 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]ethyl]phenoxy]-N-methylacetamide.
What is the SMILES notation for 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]ethyl]phenoxy]-N-methylacetamide?
The canonical SMILES for 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]ethyl]phenoxy]-N-methylacetamide is CNC(=O)COc1ccc(CCNCC(O)c2csc(C(F)(F)F)n2)cc1.
What is the InChIKey of 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]ethyl]phenoxy]-N-methylacetamide?
The InChIKey is AMANURYZXDEWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O3S/c1-21-15(25)9-26-12-4-2-11(3-5-12)6-7-22-8-14(24)13-10-27-16(23-13)17(18,19)20/h2-5,10,14,22,24H,6-9H2,1H3,(H,21,25).
What are the key properties of 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]ethyl]phenoxy]-N-methylacetamide?
2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]ethyl]phenoxy]-N-methylacetamide has a molecular weight of 403.43 g/mol, XLogP of 2.15, 9 rotatable bonds, 3 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]amino]ethyl]phenoxy]-N-methylacetamide is sourced from PubChem (CID 19974227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).