3-(4-methoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide

C13H12F3N3O2S — CID 1246746

IUPAC3-(4-methoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCOc1ccc(CCC(=O)Nc2nnc(C(F)(F)F)s2)cc1
InChIInChI=1S/C13H12F3N3O2S/c1-21-9-5-2-8(3-6-9)4-7-10(20)17-12-19-18-11(22-12)13(14,15)16/h2-3,5-6H,4,7H2,1H3,(H,17,19,20)
InChIKeySUEKBHIMPQMXTR-UHFFFAOYSA-N
MW331.32 g/mol
LogP3.14
Rot. Bonds5

About 3-(4-methoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide

3-(4-methoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 1246746) has the molecular formula C13H12F3N3O2S and a molecular weight of 331.32 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID1246746
Molecular FormulaC13H12F3N3O2S
Molecular Weight331.32 g/mol
Exact Mass331.06
IUPAC Name3-(4-methoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCOc1ccc(CCC(=O)Nc2nnc(C(F)(F)F)s2)cc1
InChIInChI=1S/C13H12F3N3O2S/c1-21-9-5-2-8(3-6-9)4-7-10(20)17-12-19-18-11(22-12)13(14,15)16/h2-3,5-6H,4,7H2,1H3,(H,17,19,20)
InChIKeySUEKBHIMPQMXTR-UHFFFAOYSA-N
XLogP3.14
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 1405517
N-{5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl}pentanamide
CID 5925639
N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 6243506
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyphenyl)propanamide
CID 2078271
N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 5912559
4-methoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 644396
2-fluoro-N-[5-(4-methoxybenzyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 697520
N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)propanamide
CID 2165971
2-(4-methoxyphenyl)-N-[5-[4-[5-[[2-(4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 89639619
N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
CID 5851140
N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 5904691
N-[5-(2-Methoxy-ethylsulfanyl)-[1,3,4]thiadiazol-2-yl]-2-(2-methoxy-phenyl)-acetamide
CID 644551

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of 3-(4-methoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide (CID 1246746) is 3-(4-methoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for 3-(4-methoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for 3-(4-methoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide is COc1ccc(CCC(=O)Nc2nnc(C(F)(F)F)s2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is SUEKBHIMPQMXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2S/c1-21-9-5-2-8(3-6-9)4-7-10(20)17-12-19-18-11(22-12)13(14,15)16/h2-3,5-6H,4,7H2,1H3,(H,17,19,20).
What are the key properties of 3-(4-methoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide?
3-(4-methoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 331.32 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 1246746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).