N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2-methylphenyl)acetamide;2,2,2-trifluoroacetic acid

C22H22F3N3O5S — CID 45489469

IUPACN-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2-methylphenyl)acetamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(Cc2nnc(NC(=O)Cc3ccccc3C)s2)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21N3O3S.C2HF3O2/c1-13-6-4-5-7-15(13)12-18(24)21-20-23-22-19(27-20)11-14-8-9-16(25-2)17(10-14)26-3;3-2(4,5)1(6)7/h4-10H,11-12H2,1-3H3,(H,21,23,24);(H,6,7)
InChIKeyYGIUVPMHBPMPHK-UHFFFAOYSA-N
MW497.50 g/mol
LogP4.27
Rot. Bonds7

About N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2-methylphenyl)acetamide;2,2,2-trifluoroacetic acid

N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2-methylphenyl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 45489469) has the molecular formula C22H22F3N3O5S and a molecular weight of 497.50 g/mol. Its IUPAC name is N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2-methylphenyl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2-methylphenyl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID45489469
Molecular FormulaC22H22F3N3O5S
Molecular Weight497.50 g/mol
Exact Mass497.12
IUPAC NameN-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2-methylphenyl)acetamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(Cc2nnc(NC(=O)Cc3ccccc3C)s2)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21N3O3S.C2HF3O2/c1-13-6-4-5-7-15(13)12-18(24)21-20-23-22-19(27-20)11-14-8-9-16(25-2)17(10-14)26-3;3-2(4,5)1(6)7/h4-10H,11-12H2,1-3H3,(H,21,23,24);(H,6,7)
InChIKeyYGIUVPMHBPMPHK-UHFFFAOYSA-N
XLogP4.27
TPSA110.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.50
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2-methylphenyl)acetamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,5-difluorophenyl)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid
CID 45489498
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2-fluoro-6-methylphenyl)acetamide
CID 145342907
2-(3,4-dimethoxyphenyl)-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17320259
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2-methoxyphenyl)acetamide;N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide
CID 145342908
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-3-ylacetamide
CID 45489482
(2R)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide
CID 1086948
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 1398370
N-[5-[4-(5-acetamido-1,3,4-thiadiazol-2-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-(3,4-dimethoxyphenyl)acetamide
CID 90165478
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide
CID 1086962
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(5-methylfuran-2-yl)quinoline-4-carboxamide;2,2,2-trifluoroacetic acid
CID 46238382
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 1086871
2-chloro-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1095334

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2-methylphenyl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2-methylphenyl)acetamide;2,2,2-trifluoroacetic acid (CID 45489469) is N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2-methylphenyl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2-methylphenyl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2-methylphenyl)acetamide;2,2,2-trifluoroacetic acid is COc1ccc(Cc2nnc(NC(=O)Cc3ccccc3C)s2)cc1OC.O=C(O)C(F)(F)F.
What is the InChIKey of N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2-methylphenyl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is YGIUVPMHBPMPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S.C2HF3O2/c1-13-6-4-5-7-15(13)12-18(24)21-20-23-22-19(27-20)11-14-8-9-16(25-2)17(10-14)26-3;3-2(4,5)1(6)7/h4-10H,11-12H2,1-3H3,(H,21,23,24);(H,6,7).
What are the key properties of N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2-methylphenyl)acetamide;2,2,2-trifluoroacetic acid?
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2-methylphenyl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 497.50 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2-methylphenyl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 45489469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).