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

C19H16F3N3OS2 — CID 42805734

IUPAC3-phenyl-N-[5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESO=C(CCc1ccccc1)Nc1nnc(SCc2ccccc2C(F)(F)F)s1
InChIInChI=1S/C19H16F3N3OS2/c20-19(21,22)15-9-5-4-8-14(15)12-27-18-25-24-17(28-18)23-16(26)11-10-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,23,24,26)
InChIKeyVPKKXBYSLPBKQP-UHFFFAOYSA-N
MW423.49 g/mol
LogP5.42
Rot. Bonds7

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

3-phenyl-N-[5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 42805734) has the molecular formula C19H16F3N3OS2 and a molecular weight of 423.49 g/mol. Its IUPAC name is 3-phenyl-N-[5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-phenyl-N-[5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID42805734
Molecular FormulaC19H16F3N3OS2
Molecular Weight423.49 g/mol
Exact Mass423.07
IUPAC Name3-phenyl-N-[5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESO=C(CCc1ccccc1)Nc1nnc(SCc2ccccc2C(F)(F)F)s1
InChIInChI=1S/C19H16F3N3OS2/c20-19(21,22)15-9-5-4-8-14(15)12-27-18-25-24-17(28-18)23-16(26)11-10-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,23,24,26)
InChIKeyVPKKXBYSLPBKQP-UHFFFAOYSA-N
XLogP5.42
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.49
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

2-phenoxy-N-[5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 42805732
3-phenyl-N-[5-(2-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 42667066
N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 2192003
2-phenyl-N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 4577274
N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 2294800
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-yl)propanamide
CID 18863055
N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 18561332
N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 7096138
2-(4-fluorophenyl)-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 40827741
N-[5-[(4-oxo-1H-quinolin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 22580272
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 4853102
N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenylmethoxyacetamide
CID 42805409

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-[5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of 3-phenyl-N-[5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide (CID 42805734) is 3-phenyl-N-[5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for 3-phenyl-N-[5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for 3-phenyl-N-[5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide is O=C(CCc1ccccc1)Nc1nnc(SCc2ccccc2C(F)(F)F)s1.
What is the InChIKey of 3-phenyl-N-[5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is VPKKXBYSLPBKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3OS2/c20-19(21,22)15-9-5-4-8-14(15)12-27-18-25-24-17(28-18)23-16(26)11-10-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,23,24,26).
What are the key properties of 3-phenyl-N-[5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide?
3-phenyl-N-[5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 423.49 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-[5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 42805734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).