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

C13H13FN4O2S2 — CID 1470651

IUPACN-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nnc(SCC(=O)Nc2ccccc2F)s1
InChIInChI=1S/C13H13FN4O2S2/c1-2-10(19)16-12-17-18-13(22-12)21-7-11(20)15-9-6-4-3-5-8(9)14/h3-6H,2,7H2,1H3,(H,15,20)(H,16,17,19)
InChIKeyRHDIZMPEECJHBY-UHFFFAOYSA-N
MW340.41 g/mol
LogP2.76
Rot. Bonds6

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

N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 1470651) has the molecular formula C13H13FN4O2S2 and a molecular weight of 340.41 g/mol. Its IUPAC name is N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound NameN-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID1470651
Molecular FormulaC13H13FN4O2S2
Molecular Weight340.41 g/mol
Exact Mass340.05
IUPAC NameN-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nnc(SCC(=O)Nc2ccccc2F)s1
InChIInChI=1S/C13H13FN4O2S2/c1-2-10(19)16-12-17-18-13(22-12)21-7-11(20)15-9-6-4-3-5-8(9)14/h3-6H,2,7H2,1H3,(H,15,20)(H,16,17,19)
InChIKeyRHDIZMPEECJHBY-UHFFFAOYSA-N
XLogP2.76
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 52.76
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

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-phenylacetamide
CID 698762
1-(4-Iodophenyl)-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 155545564
2-methyl-N-[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]propanamide
CID 1547874
2-[(5-Anilino-1,3,4-thiadiazol-2-yl)sulfanyl]propanenitrile
CID 4881920
N-{5-[Ethyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-YL}-2-methylpropanamide
CID 22517984
N-phenyl-5-(propan-2-ylthio)-1,3,4-thiadiazol-2-amine
CID 2114383
1-(4-Fluorophenyl)-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 660229
1-Phenyl-3-(5-(propylthio)-1,3,4-thiadiazol-2-yl)urea
CID 660808
N-(5-{[4-(dimethylamino)phenyl]sulfanyl}-1,3,4-thiadiazol-2-yl)butanamide
CID 664935
N-(5-{[4-(dimethylamino)phenyl]sulfanyl}-1,3,4-thiadiazol-2-yl)propanamide
CID 879262
N-(5-{[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl}-1,3,4-thiadiazol-2-yl)butanamide
CID 980311
N-(5-((2-oxo-2-(phenylamino)ethyl)thio)-1,3,4-thiadiazol-2-yl)cyclopropanecarboxamide
CID 1470577

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide (CID 1470651) is N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide is CCC(=O)Nc1nnc(SCC(=O)Nc2ccccc2F)s1.
What is the InChIKey of N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is RHDIZMPEECJHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O2S2/c1-2-10(19)16-12-17-18-13(22-12)21-7-11(20)15-9-6-4-3-5-8(9)14/h3-6H,2,7H2,1H3,(H,15,20)(H,16,17,19).
What are the key properties of N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide?
N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 340.41 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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]propanamide is sourced from PubChem (CID 1470651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).