N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide

C16H13FN4O2S3 — CID 3220492

IUPACN-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide
SMILESO=C(Cc1cccs1)Nc1nnc(SCC(=O)Nc2ccccc2F)s1
InChIInChI=1S/C16H13FN4O2S3/c17-11-5-1-2-6-12(11)18-14(23)9-25-16-21-20-15(26-16)19-13(22)8-10-4-3-7-24-10/h1-7H,8-9H2,(H,18,23)(H,19,20,22)
InChIKeyHMDGQADWPDFXDL-UHFFFAOYSA-N
MW408.51 g/mol
LogP3.65
Rot. Bonds7

About N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide

N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide (PubChem CID 3220492) has the molecular formula C16H13FN4O2S3 and a molecular weight of 408.51 g/mol. Its IUPAC name is N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide
PubChem CID3220492
Molecular FormulaC16H13FN4O2S3
Molecular Weight408.51 g/mol
Exact Mass408.02
IUPAC NameN-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide
SMILESO=C(Cc1cccs1)Nc1nnc(SCC(=O)Nc2ccccc2F)s1
InChIInChI=1S/C16H13FN4O2S3/c17-11-5-1-2-6-12(11)18-14(23)9-25-16-21-20-15(26-16)19-13(22)8-10-4-3-7-24-10/h1-7H,8-9H2,(H,18,23)(H,19,20,22)
InChIKeyHMDGQADWPDFXDL-UHFFFAOYSA-N
XLogP3.65
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 53.65
H-Bond Donors ≤ 52
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-(3,4-dimethoxyphenyl)-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 23732255
N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide
CID 40833739
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 2608160
N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide
CID 23995581
N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethylbenzamide
CID 3524634
2-(4-fluorophenyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 51199298
2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
CID 3964511
N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethoxybenzamide
CID 4150286
N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide
CID 40833756
2-(4-fluorophenyl)-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 40827741
N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-oxochromene-3-carboxamide
CID 23828340
2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 2339454

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide (CID 3220492) is N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide is O=C(Cc1cccs1)Nc1nnc(SCC(=O)Nc2ccccc2F)s1.
What is the InChIKey of N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide?
The InChIKey is HMDGQADWPDFXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O2S3/c17-11-5-1-2-6-12(11)18-14(23)9-25-16-21-20-15(26-16)19-13(22)8-10-4-3-7-24-10/h1-7H,8-9H2,(H,18,23)(H,19,20,22).
What are the key properties of N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide?
N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide has a molecular weight of 408.51 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 3220492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).