N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide

C12H10F3N3O3S — CID 743395

IUPACN-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide
SMILESCOc1ccc(-c2nnc(NC(=O)C(F)(F)F)s2)cc1OC
InChIInChI=1S/C12H10F3N3O3S/c1-20-7-4-3-6(5-8(7)21-2)9-17-18-11(22-9)16-10(19)12(13,14)15/h3-5H,1-2H3,(H,16,18,19)
InChIKeyQSDZUDMUSGAEEG-UHFFFAOYSA-N
MW333.29 g/mol
LogP2.72
Rot. Bonds4

About N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide

N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 743395) has the molecular formula C12H10F3N3O3S and a molecular weight of 333.29 g/mol. Its IUPAC name is N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide
PubChem CID743395
Molecular FormulaC12H10F3N3O3S
Molecular Weight333.29 g/mol
Exact Mass333.04
IUPAC NameN-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide
SMILESCOc1ccc(-c2nnc(NC(=O)C(F)(F)F)s2)cc1OC
InChIInChI=1S/C12H10F3N3O3S/c1-20-7-4-3-6(5-8(7)21-2)9-17-18-11(22-9)16-10(19)12(13,14)15/h3-5H,1-2H3,(H,16,18,19)
InChIKeyQSDZUDMUSGAEEG-UHFFFAOYSA-N
XLogP2.72
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.29
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide
CID 945350
N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide
CID 1395648
N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide
CID 2047594
1-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-(2-fluorophenyl)urea
CID 1075739
1-(3,4-difluorophenyl)-3-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]urea
CID 166962849
N-[5-(3-fluoro-4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 73254179
2-(4-chloropyrazol-1-yl)-N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 46969430
N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]-2,2,2-trifluoroacetamide
CID 17176879
N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 3212837
2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 1443659
(E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 16813987
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide
CID 19256591

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide (CID 743395) is N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide is COc1ccc(-c2nnc(NC(=O)C(F)(F)F)s2)cc1OC.
What is the InChIKey of N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide?
The InChIKey is QSDZUDMUSGAEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O3S/c1-20-7-4-3-6(5-8(7)21-2)9-17-18-11(22-9)16-10(19)12(13,14)15/h3-5H,1-2H3,(H,16,18,19).
What are the key properties of N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide?
N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 333.29 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 743395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).