2-(4-fluorophenoxy)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide

C21H16FN3O2S2 — CID 1032990

IUPAC2-(4-fluorophenoxy)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(COc1ccc(F)cc1)Nc1nnc(SCc2cccc3ccccc23)s1
InChIInChI=1S/C21H16FN3O2S2/c22-16-8-10-17(11-9-16)27-12-19(26)23-20-24-25-21(29-20)28-13-15-6-3-5-14-4-1-2-7-18(14)15/h1-11H,12-13H2,(H,23,24,26)
InChIKeyYEWWGKJSCOUNMF-UHFFFAOYSA-N
MW425.51 g/mol
LogP5.14
Rot. Bonds7

About 2-(4-fluorophenoxy)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide

2-(4-fluorophenoxy)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 1032990) has the molecular formula C21H16FN3O2S2 and a molecular weight of 425.51 g/mol. Its IUPAC name is 2-(4-fluorophenoxy)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(4-fluorophenoxy)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID1032990
Molecular FormulaC21H16FN3O2S2
Molecular Weight425.51 g/mol
Exact Mass425.07
IUPAC Name2-(4-fluorophenoxy)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(COc1ccc(F)cc1)Nc1nnc(SCc2cccc3ccccc23)s1
InChIInChI=1S/C21H16FN3O2S2/c22-16-8-10-17(11-9-16)27-12-19(26)23-20-24-25-21(29-20)28-13-15-6-3-5-14-4-1-2-7-18(14)15/h1-11H,12-13H2,(H,23,24,26)
InChIKeyYEWWGKJSCOUNMF-UHFFFAOYSA-N
XLogP5.14
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.51
LogP ≤ 55.14
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenoxy)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(4-fluorophenoxy)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide (CID 1032990) is 2-(4-fluorophenoxy)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(4-fluorophenoxy)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(4-fluorophenoxy)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide is O=C(COc1ccc(F)cc1)Nc1nnc(SCc2cccc3ccccc23)s1.
What is the InChIKey of 2-(4-fluorophenoxy)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is YEWWGKJSCOUNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O2S2/c22-16-8-10-17(11-9-16)27-12-19(26)23-20-24-25-21(29-20)28-13-15-6-3-5-14-4-1-2-7-18(14)15/h1-11H,12-13H2,(H,23,24,26).
What are the key properties of 2-(4-fluorophenoxy)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?
2-(4-fluorophenoxy)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 425.51 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenoxy)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 1032990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).