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

C18H14F3N3O2S2 — CID 42805732

IUPAC2-phenoxy-N-[5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(COc1ccccc1)Nc1nnc(SCc2ccccc2C(F)(F)F)s1
InChIInChI=1S/C18H14F3N3O2S2/c19-18(20,21)14-9-5-4-6-12(14)11-27-17-24-23-16(28-17)22-15(25)10-26-13-7-2-1-3-8-13/h1-9H,10-11H2,(H,22,23,25)
InChIKeyWPZSWURMQPVLTP-UHFFFAOYSA-N
MW425.46 g/mol
LogP4.87
Rot. Bonds7

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

2-phenoxy-N-[5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 42805732) has the molecular formula C18H14F3N3O2S2 and a molecular weight of 425.46 g/mol. Its IUPAC name is 2-phenoxy-N-[5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-phenoxy-N-[5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID42805732
Molecular FormulaC18H14F3N3O2S2
Molecular Weight425.46 g/mol
Exact Mass425.05
IUPAC Name2-phenoxy-N-[5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(COc1ccccc1)Nc1nnc(SCc2ccccc2C(F)(F)F)s1
InChIInChI=1S/C18H14F3N3O2S2/c19-18(20,21)14-9-5-4-6-12(14)11-27-17-24-23-16(28-17)22-15(25)10-26-13-7-2-1-3-8-13/h1-9H,10-11H2,(H,22,23,25)
InChIKeyWPZSWURMQPVLTP-UHFFFAOYSA-N
XLogP4.87
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-phenyl-N-[5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 42805734
2-(4-tert-butylphenoxy)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 3319268
N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenoxy)acetamide
CID 3304160
2-(3-acetylphenoxy)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 2644465
N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenoxyacetamide
CID 18561131
2-naphthalen-2-yloxy-N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 44957887
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide
CID 43025617
2-(4-chloro-3,5-dimethylphenoxy)-N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 3308959
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-naphthalen-2-yloxyacetamide
CID 8800644
N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenylmethoxyacetamide
CID 42805409
2-(4-chlorophenoxy)-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 3324341
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dichlorophenoxy)acetamide
CID 37027667

Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-N-[5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-phenoxy-N-[5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 42805732) is 2-phenoxy-N-[5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-phenoxy-N-[5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-phenoxy-N-[5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is O=C(COc1ccccc1)Nc1nnc(SCc2ccccc2C(F)(F)F)s1.
What is the InChIKey of 2-phenoxy-N-[5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is WPZSWURMQPVLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O2S2/c19-18(20,21)14-9-5-4-6-12(14)11-27-17-24-23-16(28-17)22-15(25)10-26-13-7-2-1-3-8-13/h1-9H,10-11H2,(H,22,23,25).
What are the key properties of 2-phenoxy-N-[5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
2-phenoxy-N-[5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 425.46 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-N-[5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 42805732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).