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

C22H20F3N3O4S — CID 45272423

IUPAC4-acetamido-3-(2-hydroxyethoxy)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide
SMILESCC(=O)Nc1ccc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1OCCO
InChIInChI=1S/C22H20F3N3O4S/c1-13(30)27-18-6-5-15(11-19(18)32-8-7-29)20(31)28-21-26-12-17(33-21)10-14-3-2-4-16(9-14)22(23,24)25/h2-6,9,11-12,29H,7-8,10H2,1H3,(H,27,30)(H,26,28,31)
InChIKeyNLANQYVAMLVASG-UHFFFAOYSA-N
MW479.48 g/mol
LogP4.33
Rot. Bonds8

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

4-acetamido-3-(2-hydroxyethoxy)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 45272423) has the molecular formula C22H20F3N3O4S and a molecular weight of 479.48 g/mol. Its IUPAC name is 4-acetamido-3-(2-hydroxyethoxy)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-acetamido-3-(2-hydroxyethoxy)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide
PubChem CID45272423
Molecular FormulaC22H20F3N3O4S
Molecular Weight479.48 g/mol
Exact Mass479.11
IUPAC Name4-acetamido-3-(2-hydroxyethoxy)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide
SMILESCC(=O)Nc1ccc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1OCCO
InChIInChI=1S/C22H20F3N3O4S/c1-13(30)27-18-6-5-15(11-19(18)32-8-7-29)20(31)28-21-26-12-17(33-21)10-14-3-2-4-16(9-14)22(23,24)25/h2-6,9,11-12,29H,7-8,10H2,1H3,(H,27,30)(H,26,28,31)
InChIKeyNLANQYVAMLVASG-UHFFFAOYSA-N
XLogP4.33
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-acetamido-3-(2-hydroxyethoxy)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-acetamido-3-(2-hydroxyethoxy)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide (CID 45272423) is 4-acetamido-3-(2-hydroxyethoxy)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-acetamido-3-(2-hydroxyethoxy)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-acetamido-3-(2-hydroxyethoxy)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide is CC(=O)Nc1ccc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1OCCO.
What is the InChIKey of 4-acetamido-3-(2-hydroxyethoxy)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is NLANQYVAMLVASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O4S/c1-13(30)27-18-6-5-15(11-19(18)32-8-7-29)20(31)28-21-26-12-17(33-21)10-14-3-2-4-16(9-14)22(23,24)25/h2-6,9,11-12,29H,7-8,10H2,1H3,(H,27,30)(H,26,28,31).
What are the key properties of 4-acetamido-3-(2-hydroxyethoxy)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide?
4-acetamido-3-(2-hydroxyethoxy)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 479.48 g/mol, XLogP of 4.33, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-3-(2-hydroxyethoxy)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 45272423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).