N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-quinolin-8-yloxyacetamide

C20H15FN4O2S2 — CID 2546469

IUPACN-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-quinolin-8-yloxyacetamide
SMILESO=C(COc1cccc2cccnc12)Nc1nnc(SCc2ccc(F)cc2)s1
InChIInChI=1S/C20H15FN4O2S2/c21-15-8-6-13(7-9-15)12-28-20-25-24-19(29-20)23-17(26)11-27-16-5-1-3-14-4-2-10-22-18(14)16/h1-10H,11-12H2,(H,23,24,26)
InChIKeyVTMPGBZEPGRQEM-UHFFFAOYSA-N
MW426.50 g/mol
LogP4.54
Rot. Bonds7

About N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-quinolin-8-yloxyacetamide

N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-quinolin-8-yloxyacetamide (PubChem CID 2546469) has the molecular formula C20H15FN4O2S2 and a molecular weight of 426.50 g/mol. Its IUPAC name is N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-quinolin-8-yloxyacetamide.

Molecular Properties

Compound NameN-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-quinolin-8-yloxyacetamide
PubChem CID2546469
Molecular FormulaC20H15FN4O2S2
Molecular Weight426.50 g/mol
Exact Mass426.06
IUPAC NameN-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-quinolin-8-yloxyacetamide
SMILESO=C(COc1cccc2cccnc12)Nc1nnc(SCc2ccc(F)cc2)s1
InChIInChI=1S/C20H15FN4O2S2/c21-15-8-6-13(7-9-15)12-28-20-25-24-19(29-20)23-17(26)11-27-16-5-1-3-14-4-2-10-22-18(14)16/h1-10H,11-12H2,(H,23,24,26)
InChIKeyVTMPGBZEPGRQEM-UHFFFAOYSA-N
XLogP4.54
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(3-ethylphenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 16549504
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-quinolin-8-ylacetamide
CID 51307025
2-(2,3-dimethylphenoxy)-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 5020803
2-chloro-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
CID 2536643
2-(4-fluorophenyl)-N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 23931767
2-(4-chloro-3-methylphenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 3324213
2-(2-cyanophenoxy)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 8912753
N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-propan-2-ylphenoxy)acetamide
CID 2124311
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-naphthalen-2-yloxyacetamide
CID 8800644
2-(2-methoxyphenoxy)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 1032991
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 3321824
2-(4-chlorophenoxy)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 3310531

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-quinolin-8-yloxyacetamide?
The IUPAC name of N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-quinolin-8-yloxyacetamide (CID 2546469) is N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-quinolin-8-yloxyacetamide.
What is the SMILES notation for N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-quinolin-8-yloxyacetamide?
The canonical SMILES for N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-quinolin-8-yloxyacetamide is O=C(COc1cccc2cccnc12)Nc1nnc(SCc2ccc(F)cc2)s1.
What is the InChIKey of N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-quinolin-8-yloxyacetamide?
The InChIKey is VTMPGBZEPGRQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4O2S2/c21-15-8-6-13(7-9-15)12-28-20-25-24-19(29-20)23-17(26)11-27-16-5-1-3-14-4-2-10-22-18(14)16/h1-10H,11-12H2,(H,23,24,26).
What are the key properties of N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-quinolin-8-yloxyacetamide?
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-quinolin-8-yloxyacetamide has a molecular weight of 426.50 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-quinolin-8-yloxyacetamide is sourced from PubChem (CID 2546469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).