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

C13H12F3N3O2S — CID 743412

IUPACN-[5-[(2,3-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide
SMILESCc1cccc(OCc2nnc(NC(=O)C(F)(F)F)s2)c1C
InChIInChI=1S/C13H12F3N3O2S/c1-7-4-3-5-9(8(7)2)21-6-10-18-19-12(22-10)17-11(20)13(14,15)16/h3-5H,6H2,1-2H3,(H,17,19,20)
InChIKeyYCWDKWLFWCWKDG-UHFFFAOYSA-N
MW331.32 g/mol
LogP3.23
Rot. Bonds4

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

N-[5-[(2,3-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 743412) has the molecular formula C13H12F3N3O2S and a molecular weight of 331.32 g/mol. Its IUPAC name is N-[5-[(2,3-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[5-[(2,3-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide
PubChem CID743412
Molecular FormulaC13H12F3N3O2S
Molecular Weight331.32 g/mol
Exact Mass331.06
IUPAC NameN-[5-[(2,3-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide
SMILESCc1cccc(OCc2nnc(NC(=O)C(F)(F)F)s2)c1C
InChIInChI=1S/C13H12F3N3O2S/c1-7-4-3-5-9(8(7)2)21-6-10-18-19-12(22-10)17-11(20)13(14,15)16/h3-5H,6H2,1-2H3,(H,17,19,20)
InChIKeyYCWDKWLFWCWKDG-UHFFFAOYSA-N
XLogP3.23
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3,4-Dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
CID 685559
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 3876898
5-[(2,3-Dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
CID 685560
5-(2-(2,3-Dimethylphenoxy)ethyl)-1,3,4-thiadiazol-2-amine
CID 654989
2-(2-methylphenoxy)-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 2203190
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(3-methyl-4-propan-2-ylphenoxy)acetamide
CID 3913948
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(2-methylphenoxy)acetamide
CID 2669923
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 4858653
N-(5-Ethyl-[1,3,4]thiadiazol-2-yl)-2-(naphthalen-2-yloxy)-acetamide
CID 684783
3-(3-methylphenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 2474464
N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 810814
5-{[3-(Trifluoromethyl)phenoxy]methyl}-1,3,4-thiadiazol-2-amine
CID 974675

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2,3-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[5-[(2,3-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide (CID 743412) is N-[5-[(2,3-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[5-[(2,3-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[5-[(2,3-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide is Cc1cccc(OCc2nnc(NC(=O)C(F)(F)F)s2)c1C.
What is the InChIKey of N-[5-[(2,3-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide?
The InChIKey is YCWDKWLFWCWKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2S/c1-7-4-3-5-9(8(7)2)21-6-10-18-19-12(22-10)17-11(20)13(14,15)16/h3-5H,6H2,1-2H3,(H,17,19,20).
What are the key properties of N-[5-[(2,3-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide?
N-[5-[(2,3-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 331.32 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2,3-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 743412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).