2-(4-acetamidophenyl)-N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide

C21H17ClF3N3O2S — CID 123869507

IUPAC2-(4-acetamidophenyl)-N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ccc(CC(=O)Nc2ncc(Cc3cc(C(F)(F)F)ccc3Cl)s2)cc1
InChIInChI=1S/C21H17ClF3N3O2S/c1-12(29)27-16-5-2-13(3-6-16)8-19(30)28-20-26-11-17(31-20)10-14-9-15(21(23,24)25)4-7-18(14)22/h2-7,9,11H,8,10H2,1H3,(H,27,29)(H,26,28,30)
InChIKeyDKJGFAPJGGTYCQ-UHFFFAOYSA-N
MW467.90 g/mol
LogP5.55
Rot. Bonds6

About 2-(4-acetamidophenyl)-N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide

2-(4-acetamidophenyl)-N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 123869507) has the molecular formula C21H17ClF3N3O2S and a molecular weight of 467.90 g/mol. Its IUPAC name is 2-(4-acetamidophenyl)-N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(4-acetamidophenyl)-N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID123869507
Molecular FormulaC21H17ClF3N3O2S
Molecular Weight467.90 g/mol
Exact Mass467.07
IUPAC Name2-(4-acetamidophenyl)-N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ccc(CC(=O)Nc2ncc(Cc3cc(C(F)(F)F)ccc3Cl)s2)cc1
InChIInChI=1S/C21H17ClF3N3O2S/c1-12(29)27-16-5-2-13(3-6-16)8-19(30)28-20-26-11-17(31-20)10-14-9-15(21(23,24)25)4-7-18(14)22/h2-7,9,11H,8,10H2,1H3,(H,27,29)(H,26,28,30)
InChIKeyDKJGFAPJGGTYCQ-UHFFFAOYSA-N
XLogP5.55
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.90
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(4-acetamidophenyl)-N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide with MolForge

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Related Compounds

Pha-690509
CID 9902100
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CID 44410430

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetamidophenyl)-N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-(4-acetamidophenyl)-N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide (CID 123869507) is 2-(4-acetamidophenyl)-N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-(4-acetamidophenyl)-N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-(4-acetamidophenyl)-N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1ccc(CC(=O)Nc2ncc(Cc3cc(C(F)(F)F)ccc3Cl)s2)cc1.
What is the InChIKey of 2-(4-acetamidophenyl)-N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is DKJGFAPJGGTYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O2S/c1-12(29)27-16-5-2-13(3-6-16)8-19(30)28-20-26-11-17(31-20)10-14-9-15(21(23,24)25)4-7-18(14)22/h2-7,9,11H,8,10H2,1H3,(H,27,29)(H,26,28,30).
What are the key properties of 2-(4-acetamidophenyl)-N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide?
2-(4-acetamidophenyl)-N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 467.90 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetamidophenyl)-N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 123869507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).