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

C21H18F5N3O5S — CID 45489498

IUPAC2-(3,5-difluorophenyl)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(Cc2nnc(NC(=O)Cc3cc(F)cc(F)c3)s2)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C19H17F2N3O3S.C2HF3O2/c1-26-15-4-3-11(7-16(15)27-2)9-18-23-24-19(28-18)22-17(25)8-12-5-13(20)10-14(21)6-12;3-2(4,5)1(6)7/h3-7,10H,8-9H2,1-2H3,(H,22,24,25);(H,6,7)
InChIKeyPVNMMDRVWXBSAD-UHFFFAOYSA-N
MW519.45 g/mol
LogP4.24
Rot. Bonds7

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

2-(3,5-difluorophenyl)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 45489498) has the molecular formula C21H18F5N3O5S and a molecular weight of 519.45 g/mol. Its IUPAC name is 2-(3,5-difluorophenyl)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(3,5-difluorophenyl)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID45489498
Molecular FormulaC21H18F5N3O5S
Molecular Weight519.45 g/mol
Exact Mass519.09
IUPAC Name2-(3,5-difluorophenyl)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(Cc2nnc(NC(=O)Cc3cc(F)cc(F)c3)s2)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C19H17F2N3O3S.C2HF3O2/c1-26-15-4-3-11(7-16(15)27-2)9-18-23-24-19(28-18)22-17(25)8-12-5-13(20)10-14(21)6-12;3-2(4,5)1(6)7/h3-7,10H,8-9H2,1-2H3,(H,22,24,25);(H,6,7)
InChIKeyPVNMMDRVWXBSAD-UHFFFAOYSA-N
XLogP4.24
TPSA110.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.45
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2-methylphenyl)acetamide;2,2,2-trifluoroacetic acid
CID 45489469
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2-fluoro-6-methylphenyl)acetamide
CID 145342907
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-3-ylacetamide
CID 45489482
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]-3,4-dimethoxybenzamide
CID 1086871
2-(4-fluorophenyl)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 1077863
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide
CID 1086962
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-(2-methoxyphenyl)acetamide;N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide
CID 145342908
2-(3,4-dimethoxyphenyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)acetamide
CID 2208286
1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethoxy)phenyl]urea
CID 11213189
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 1398370

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluorophenyl)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(3,5-difluorophenyl)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid (CID 45489498) is 2-(3,5-difluorophenyl)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(3,5-difluorophenyl)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(3,5-difluorophenyl)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid is COc1ccc(Cc2nnc(NC(=O)Cc3cc(F)cc(F)c3)s2)cc1OC.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(3,5-difluorophenyl)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is PVNMMDRVWXBSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O3S.C2HF3O2/c1-26-15-4-3-11(7-16(15)27-2)9-18-23-24-19(28-18)22-17(25)8-12-5-13(20)10-14(21)6-12;3-2(4,5)1(6)7/h3-7,10H,8-9H2,1-2H3,(H,22,24,25);(H,6,7).
What are the key properties of 2-(3,5-difluorophenyl)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid?
2-(3,5-difluorophenyl)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 519.45 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluorophenyl)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 45489498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).