4-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2,6-dimethylpyridine-3-carbonitrile

C16H12FN5S2 — CID 133396470

IUPAC4-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(Sc2nnc(Nc3cccc(F)c3)s2)c(C#N)c(C)n1
InChIInChI=1S/C16H12FN5S2/c1-9-6-14(13(8-18)10(2)19-9)23-16-22-21-15(24-16)20-12-5-3-4-11(17)7-12/h3-7H,1-2H3,(H,20,21)
InChIKeyOTPMBSUWOWRAAH-UHFFFAOYSA-N
MW357.44 g/mol
LogP4.46
Rot. Bonds4

About 4-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2,6-dimethylpyridine-3-carbonitrile

4-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2,6-dimethylpyridine-3-carbonitrile (PubChem CID 133396470) has the molecular formula C16H12FN5S2 and a molecular weight of 357.44 g/mol. Its IUPAC name is 4-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2,6-dimethylpyridine-3-carbonitrile
PubChem CID133396470
Molecular FormulaC16H12FN5S2
Molecular Weight357.44 g/mol
Exact Mass357.05
IUPAC Name4-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(Sc2nnc(Nc3cccc(F)c3)s2)c(C#N)c(C)n1
InChIInChI=1S/C16H12FN5S2/c1-9-6-14(13(8-18)10(2)19-9)23-16-22-21-15(24-16)20-12-5-3-4-11(17)7-12/h3-7H,1-2H3,(H,20,21)
InChIKeyOTPMBSUWOWRAAH-UHFFFAOYSA-N
XLogP4.46
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2,6-dimethylpyridine-3-carbonitrile with MolForge

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Related Compounds

3-chloro-5-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,2-thiazole-4-carbonitrile
CID 133425535
(2R)-4-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 8023777
(2S)-4-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 8023776
5-(3-fluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile
CID 79376316
6-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridazine-3-carbonitrile
CID 133416076
(2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pentanedinitrile
CID 31577368
5-(2-aminoethylsulfanyl)-N-(3-fluorophenyl)-1,3,4-thiadiazol-2-amine
CID 94696801
N-(3-fluorophenyl)-5-(pyrimidin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 99795044
3-chloro-5-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,2-thiazole-4-carbonitrile
CID 133425500
5-(2-ethoxyethylsulfanyl)-N-(3-fluorophenyl)-1,3,4-thiadiazol-2-amine
CID 8674010
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 8674152
(2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethylpropanamide
CID 8836076

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 4-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2,6-dimethylpyridine-3-carbonitrile (CID 133396470) is 4-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 4-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 4-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2,6-dimethylpyridine-3-carbonitrile is Cc1cc(Sc2nnc(Nc3cccc(F)c3)s2)c(C#N)c(C)n1.
What is the InChIKey of 4-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2,6-dimethylpyridine-3-carbonitrile?
The InChIKey is OTPMBSUWOWRAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN5S2/c1-9-6-14(13(8-18)10(2)19-9)23-16-22-21-15(24-16)20-12-5-3-4-11(17)7-12/h3-7H,1-2H3,(H,20,21).
What are the key properties of 4-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2,6-dimethylpyridine-3-carbonitrile?
4-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2,6-dimethylpyridine-3-carbonitrile has a molecular weight of 357.44 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 133396470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).