4-(acetamidomethyl)-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]benzamide

C21H18F3N3O3S — CID 46535692

IUPAC4-(acetamidomethyl)-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]benzamide
SMILESCC(=O)NCc1ccc(C(=O)Nc2ncc(Cc3ccc(OC(F)(F)F)cc3)s2)cc1
InChIInChI=1S/C21H18F3N3O3S/c1-13(28)25-11-15-2-6-16(7-3-15)19(29)27-20-26-12-18(31-20)10-14-4-8-17(9-5-14)30-21(22,23)24/h2-9,12H,10-11H2,1H3,(H,25,28)(H,26,27,29)
InChIKeyIXEMEHRVJYCRIP-UHFFFAOYSA-N
MW449.45 g/mol
LogP4.52
Rot. Bonds7

About 4-(acetamidomethyl)-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]benzamide

4-(acetamidomethyl)-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 46535692) has the molecular formula C21H18F3N3O3S and a molecular weight of 449.45 g/mol. Its IUPAC name is 4-(acetamidomethyl)-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-(acetamidomethyl)-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]benzamide
PubChem CID46535692
Molecular FormulaC21H18F3N3O3S
Molecular Weight449.45 g/mol
Exact Mass449.10
IUPAC Name4-(acetamidomethyl)-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]benzamide
SMILESCC(=O)NCc1ccc(C(=O)Nc2ncc(Cc3ccc(OC(F)(F)F)cc3)s2)cc1
InChIInChI=1S/C21H18F3N3O3S/c1-13(28)25-11-15-2-6-16(7-3-15)19(29)27-20-26-12-18(31-20)10-14-4-8-17(9-5-14)30-21(22,23)24/h2-9,12H,10-11H2,1H3,(H,25,28)(H,26,27,29)
InChIKeyIXEMEHRVJYCRIP-UHFFFAOYSA-N
XLogP4.52
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-acetamidoethyl)-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]benzamide
CID 30685595
4-ethyl-N-[5-[(4-ethylphenyl)methyl]-1,3-thiazol-2-yl]benzamide
CID 18876296
2-(4-methoxyphenyl)-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]acetamide
CID 46535725
2-(2-methoxyethoxy)-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]acetamide
CID 43047806
N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 46535713
2,4-difluoro-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]benzamide
CID 46535749
4-ethoxy-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]benzamide
CID 4684424
N-[5-[(4-ethylphenyl)methyl]-1,3-thiazol-2-yl]-4-hexoxybenzamide
CID 4591087
7-methyl-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 25494728
N-(5-benzyl-1,3-thiazol-2-yl)-4-propoxybenzamide
CID 4270963
4-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]benzene-1,4-dicarboxamide
CID 51202299
4-hexoxy-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]benzamide
CID 5196825

Frequently Asked Questions

What is the IUPAC name of 4-(acetamidomethyl)-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-(acetamidomethyl)-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]benzamide (CID 46535692) is 4-(acetamidomethyl)-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-(acetamidomethyl)-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-(acetamidomethyl)-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]benzamide is CC(=O)NCc1ccc(C(=O)Nc2ncc(Cc3ccc(OC(F)(F)F)cc3)s2)cc1.
What is the InChIKey of 4-(acetamidomethyl)-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is IXEMEHRVJYCRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3S/c1-13(28)25-11-15-2-6-16(7-3-15)19(29)27-20-26-12-18(31-20)10-14-4-8-17(9-5-14)30-21(22,23)24/h2-9,12H,10-11H2,1H3,(H,25,28)(H,26,27,29).
What are the key properties of 4-(acetamidomethyl)-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]benzamide?
4-(acetamidomethyl)-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 449.45 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(acetamidomethyl)-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 46535692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).