2-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide

C16H16FN5O2S2 — CID 18100999

IUPAC2-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
SMILESCCC(Sc1nnc(Nc2ccc(F)cc2)s1)C(=O)Nc1cc(C)on1
InChIInChI=1S/C16H16FN5O2S2/c1-3-12(14(23)19-13-8-9(2)24-22-13)25-16-21-20-15(26-16)18-11-6-4-10(17)5-7-11/h4-8,12H,3H2,1-2H3,(H,18,20)(H,19,22,23)
InChIKeyRGWDZFHNBSITAT-UHFFFAOYSA-N
MW393.47 g/mol
LogP4.23
Rot. Bonds7

About 2-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide

2-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide (PubChem CID 18100999) has the molecular formula C16H16FN5O2S2 and a molecular weight of 393.47 g/mol. Its IUPAC name is 2-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide.

Molecular Properties

Compound Name2-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
PubChem CID18100999
Molecular FormulaC16H16FN5O2S2
Molecular Weight393.47 g/mol
Exact Mass393.07
IUPAC Name2-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
SMILESCCC(Sc1nnc(Nc2ccc(F)cc2)s1)C(=O)Nc1cc(C)on1
InChIInChI=1S/C16H16FN5O2S2/c1-3-12(14(23)19-13-8-9(2)24-22-13)25-16-21-20-15(26-16)18-11-6-4-10(17)5-7-11/h4-8,12H,3H2,1-2H3,(H,18,20)(H,19,22,23)
InChIKeyRGWDZFHNBSITAT-UHFFFAOYSA-N
XLogP4.23
TPSA92.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-((1-(2-fluorophenyl)-1H-tetrazol-5-yl)thio)-N-(5-methylisoxazol-3-yl)acetamide
CID 858892
N-(5-methyl-1,2-oxazol-3-yl)-2-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]acetamide
CID 702084
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2089362
2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2585593
2-((6-amino-1-(4-fluorophenyl)-4-oxo-1,4-dihydropyrimidin-2-yl)thio)-N-(5-methylisoxazol-3-yl)acetamide
CID 7162142
N-(5-((2-((5-methylisoxazol-3-yl)amino)-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)-5-oxo-1-(m-tolyl)pyrrolidine-3-carboxamide
CID 15944791
N-(5-((2-((5-methylisoxazol-3-yl)amino)-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)-5-oxo-1-(o-tolyl)pyrrolidine-3-carboxamide
CID 15944803
N-(5-((2-((5-methylisoxazol-3-yl)amino)-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 15944851
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2077599
2-[(6-amino-4-oxo-1-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 2915989
N-(5-((2-((5-methylisoxazol-3-yl)amino)-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)-5-oxo-1-(p-tolyl)pyrrolidine-3-carboxamide
CID 15944899
2-[1-(4-Fluoro-phenyl)-1H-tetrazol-5-ylsulfanyl]-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 859401

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide?
The IUPAC name of 2-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide (CID 18100999) is 2-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide.
What is the SMILES notation for 2-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide?
The canonical SMILES for 2-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide is CCC(Sc1nnc(Nc2ccc(F)cc2)s1)C(=O)Nc1cc(C)on1.
What is the InChIKey of 2-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide?
The InChIKey is RGWDZFHNBSITAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5O2S2/c1-3-12(14(23)19-13-8-9(2)24-22-13)25-16-21-20-15(26-16)18-11-6-4-10(17)5-7-11/h4-8,12H,3H2,1-2H3,(H,18,20)(H,19,22,23).
What are the key properties of 2-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide?
2-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide has a molecular weight of 393.47 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide is sourced from PubChem (CID 18100999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).