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

C18H15F3N4O2S2 — CID 16518917

IUPAC2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCOc1cccc(Nc2nnc(SCC(=O)Nc3ccccc3C(F)(F)F)s2)c1
InChIInChI=1S/C18H15F3N4O2S2/c1-27-12-6-4-5-11(9-12)22-16-24-25-17(29-16)28-10-15(26)23-14-8-3-2-7-13(14)18(19,20)21/h2-9H,10H2,1H3,(H,22,24)(H,23,26)
InChIKeyUSRREBDDFOYOOR-UHFFFAOYSA-N
MW440.47 g/mol
LogP5.04
Rot. Bonds7

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

2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 16518917) has the molecular formula C18H15F3N4O2S2 and a molecular weight of 440.47 g/mol. Its IUPAC name is 2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID16518917
Molecular FormulaC18H15F3N4O2S2
Molecular Weight440.47 g/mol
Exact Mass440.06
IUPAC Name2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCOc1cccc(Nc2nnc(SCC(=O)Nc3ccccc3C(F)(F)F)s2)c1
InChIInChI=1S/C18H15F3N4O2S2/c1-27-12-6-4-5-11(9-12)22-16-24-25-17(29-16)28-10-15(26)23-14-8-3-2-7-13(14)18(19,20)21/h2-9H,10H2,1H3,(H,22,24)(H,23,26)
InChIKeyUSRREBDDFOYOOR-UHFFFAOYSA-N
XLogP5.04
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.47
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide
CID 16825507
2,6-dimethoxy-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 4150288
N-(2,5-dimethylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7258965
N-[(2-fluorophenyl)methyl]-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8970026
N-(2,4-dichlorophenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16518912
N-(4-bromophenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16518890
2-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3387678
N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 1462662
2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 7485268
1-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-one
CID 2559461
N-(3-fluoro-4-methylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8967891
2,2-dimethyl-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 1462627

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 16518917) is 2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is COc1cccc(Nc2nnc(SCC(=O)Nc3ccccc3C(F)(F)F)s2)c1.
What is the InChIKey of 2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is USRREBDDFOYOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O2S2/c1-27-12-6-4-5-11(9-12)22-16-24-25-17(29-16)28-10-15(26)23-14-8-3-2-7-13(14)18(19,20)21/h2-9H,10H2,1H3,(H,22,24)(H,23,26).
What are the key properties of 2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 440.47 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 16518917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).