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

C12H11FN4O2S2 — CID 866406

IUPAC2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESCC(=O)Nc1nnc(SCC(=O)Nc2ccc(F)cc2)s1
InChIInChI=1S/C12H11FN4O2S2/c1-7(18)14-11-16-17-12(21-11)20-6-10(19)15-9-4-2-8(13)3-5-9/h2-5H,6H2,1H3,(H,15,19)(H,14,16,18)
InChIKeyOGRUPPXXSGTFGZ-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.37
Rot. Bonds5

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

2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide (PubChem CID 866406) has the molecular formula C12H11FN4O2S2 and a molecular weight of 326.38 g/mol. Its IUPAC name is 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
PubChem CID866406
Molecular FormulaC12H11FN4O2S2
Molecular Weight326.38 g/mol
Exact Mass326.03
IUPAC Name2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESCC(=O)Nc1nnc(SCC(=O)Nc2ccc(F)cc2)s1
InChIInChI=1S/C12H11FN4O2S2/c1-7(18)14-11-16-17-12(21-11)20-6-10(19)15-9-4-2-8(13)3-5-9/h2-5H,6H2,1H3,(H,15,19)(H,14,16,18)
InChIKeyOGRUPPXXSGTFGZ-UHFFFAOYSA-N
XLogP2.37
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.37
H-Bond Donors ≤ 52
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-(4-acetamidophenyl)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16823373
N-(4-fluorophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8874034
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-ethylphenyl)acetamide
CID 895541
2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 7385406
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 897625
2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 7737844
N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-dimethoxybenzamide
CID 23734432
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
CID 2927694
N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide
CID 42448591
2-benzylsulfanyl-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 40827744
N-(3,4-dimethoxyphenyl)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 26843566
ethyl 4-[[2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 2197717

Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide (CID 866406) is 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide is CC(=O)Nc1nnc(SCC(=O)Nc2ccc(F)cc2)s1.
What is the InChIKey of 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide?
The InChIKey is OGRUPPXXSGTFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O2S2/c1-7(18)14-11-16-17-12(21-11)20-6-10(19)15-9-4-2-8(13)3-5-9/h2-5H,6H2,1H3,(H,15,19)(H,14,16,18).
What are the key properties of 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide?
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide has a molecular weight of 326.38 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 866406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).