4-(dimethylamino)-3-(2-hydroxyethoxy)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide

C22H22F3N3O3S — CID 45269011

IUPAC4-(dimethylamino)-3-(2-hydroxyethoxy)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide
SMILESCN(C)c1ccc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1OCCO
InChIInChI=1S/C22H22F3N3O3S/c1-28(2)18-7-6-15(12-19(18)31-9-8-29)20(30)27-21-26-13-17(32-21)11-14-4-3-5-16(10-14)22(23,24)25/h3-7,10,12-13,29H,8-9,11H2,1-2H3,(H,26,27,30)
InChIKeyBWXAKTZKPBHCRM-UHFFFAOYSA-N
MW465.50 g/mol
LogP4.44
Rot. Bonds8

About 4-(dimethylamino)-3-(2-hydroxyethoxy)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide

4-(dimethylamino)-3-(2-hydroxyethoxy)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 45269011) has the molecular formula C22H22F3N3O3S and a molecular weight of 465.50 g/mol. Its IUPAC name is 4-(dimethylamino)-3-(2-hydroxyethoxy)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-(dimethylamino)-3-(2-hydroxyethoxy)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide
PubChem CID45269011
Molecular FormulaC22H22F3N3O3S
Molecular Weight465.50 g/mol
Exact Mass465.13
IUPAC Name4-(dimethylamino)-3-(2-hydroxyethoxy)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide
SMILESCN(C)c1ccc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1OCCO
InChIInChI=1S/C22H22F3N3O3S/c1-28(2)18-7-6-15(12-19(18)31-9-8-29)20(30)27-21-26-13-17(32-21)11-14-4-3-5-16(10-14)22(23,24)25/h3-7,10,12-13,29H,8-9,11H2,1-2H3,(H,26,27,30)
InChIKeyBWXAKTZKPBHCRM-UHFFFAOYSA-N
XLogP4.44
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-3-(2-hydroxyethoxy)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-(dimethylamino)-3-(2-hydroxyethoxy)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide (CID 45269011) is 4-(dimethylamino)-3-(2-hydroxyethoxy)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-(dimethylamino)-3-(2-hydroxyethoxy)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-(dimethylamino)-3-(2-hydroxyethoxy)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide is CN(C)c1ccc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1OCCO.
What is the InChIKey of 4-(dimethylamino)-3-(2-hydroxyethoxy)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is BWXAKTZKPBHCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O3S/c1-28(2)18-7-6-15(12-19(18)31-9-8-29)20(30)27-21-26-13-17(32-21)11-14-4-3-5-16(10-14)22(23,24)25/h3-7,10,12-13,29H,8-9,11H2,1-2H3,(H,26,27,30).
What are the key properties of 4-(dimethylamino)-3-(2-hydroxyethoxy)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide?
4-(dimethylamino)-3-(2-hydroxyethoxy)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 465.50 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-3-(2-hydroxyethoxy)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 45269011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).