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

C13H12F3N3OS2 — CID 4105913

IUPAC3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
SMILESCc1nnc(SCCC(=O)Nc2ccccc2C(F)(F)F)s1
InChIInChI=1S/C13H12F3N3OS2/c1-8-18-19-12(22-8)21-7-6-11(20)17-10-5-3-2-4-9(10)13(14,15)16/h2-5H,6-7H2,1H3,(H,17,20)
InChIKeyKBKYEOICHNVUAJ-UHFFFAOYSA-N
MW347.39 g/mol
LogP3.99
Rot. Bonds5

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

3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide (PubChem CID 4105913) has the molecular formula C13H12F3N3OS2 and a molecular weight of 347.39 g/mol. Its IUPAC name is 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
PubChem CID4105913
Molecular FormulaC13H12F3N3OS2
Molecular Weight347.39 g/mol
Exact Mass347.04
IUPAC Name3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
SMILESCc1nnc(SCCC(=O)Nc2ccccc2C(F)(F)F)s1
InChIInChI=1S/C13H12F3N3OS2/c1-8-18-19-12(22-8)21-7-6-11(20)17-10-5-3-2-4-9(10)13(14,15)16/h2-5H,6-7H2,1H3,(H,17,20)
InChIKeyKBKYEOICHNVUAJ-UHFFFAOYSA-N
XLogP3.99
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-phenylpropanamide
CID 714643
2-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3387678
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
CID 124530465
N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 1462662
N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 4118004
2,2-dimethyl-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 1462627
2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 7485268
N-(2-aminophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 60875606
N-(5-amino-2-methoxyphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 60876936
2,6-dimethoxy-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 4150288
2-bromo-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 4166563
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 4853102

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide (CID 4105913) is 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide is Cc1nnc(SCCC(=O)Nc2ccccc2C(F)(F)F)s1.
What is the InChIKey of 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide?
The InChIKey is KBKYEOICHNVUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3OS2/c1-8-18-19-12(22-8)21-7-6-11(20)17-10-5-3-2-4-9(10)13(14,15)16/h2-5H,6-7H2,1H3,(H,17,20).
What are the key properties of 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide?
3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide has a molecular weight of 347.39 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 4105913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).