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

C15H12FN3OS3 — CID 51199298

IUPAC2-(4-fluorophenyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(Cc1ccc(F)cc1)Nc1nnc(SCc2cccs2)s1
InChIInChI=1S/C15H12FN3OS3/c16-11-5-3-10(4-6-11)8-13(20)17-14-18-19-15(23-14)22-9-12-2-1-7-21-12/h1-7H,8-9H2,(H,17,18,20)
InChIKeyNJZYJDHPAUCXEY-UHFFFAOYSA-N
MW365.48 g/mol
LogP4.21
Rot. Bonds6

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

2-(4-fluorophenyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 51199298) has the molecular formula C15H12FN3OS3 and a molecular weight of 365.48 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID51199298
Molecular FormulaC15H12FN3OS3
Molecular Weight365.48 g/mol
Exact Mass365.01
IUPAC Name2-(4-fluorophenyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(Cc1ccc(F)cc1)Nc1nnc(SCc2cccs2)s1
InChIInChI=1S/C15H12FN3OS3/c16-11-5-3-10(4-6-11)8-13(20)17-14-18-19-15(23-14)22-9-12-2-1-7-21-12/h1-7H,8-9H2,(H,17,18,20)
InChIKeyNJZYJDHPAUCXEY-UHFFFAOYSA-N
XLogP4.21
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 54.21
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

N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 55461857
2-(4-fluorophenyl)-N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 23931767
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-pyrrol-1-ylphenyl)acetamide
CID 43071680
N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide
CID 40833756
N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 55382470
2-(4-fluorophenyl)-N-[5-[2-(hydroxyamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 42478434
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 3321824
N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 51199300
2-cyclopentyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 51199308
2-thiophen-2-yl-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 40827646
2,4-difluoro-N-[4-oxo-4-[[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]butyl]benzamide
CID 55535820
N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide
CID 3220492

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide (CID 51199298) is 2-(4-fluorophenyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide is O=C(Cc1ccc(F)cc1)Nc1nnc(SCc2cccs2)s1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is NJZYJDHPAUCXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3OS3/c16-11-5-3-10(4-6-11)8-13(20)17-14-18-19-15(23-14)22-9-12-2-1-7-21-12/h1-7H,8-9H2,(H,17,18,20).
What are the key properties of 2-(4-fluorophenyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?
2-(4-fluorophenyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 365.48 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 51199298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).