2,4-difluoro-N-[4-oxo-4-(1,3,4-thiadiazol-2-ylamino)butyl]benzamide

C13H12F2N4O2S — CID 29370798

IUPAC2,4-difluoro-N-[4-oxo-4-(1,3,4-thiadiazol-2-ylamino)butyl]benzamide
SMILESO=C(CCCNC(=O)c1ccc(F)cc1F)Nc1nncs1
InChIInChI=1S/C13H12F2N4O2S/c14-8-3-4-9(10(15)6-8)12(21)16-5-1-2-11(20)18-13-19-17-7-22-13/h3-4,6-7H,1-2,5H2,(H,16,21)(H,18,19,20)
InChIKeyZSTSQMFJRCGGCD-UHFFFAOYSA-N
MW326.33 g/mol
LogP1.97
Rot. Bonds6

About 2,4-difluoro-N-[4-oxo-4-(1,3,4-thiadiazol-2-ylamino)butyl]benzamide

2,4-difluoro-N-[4-oxo-4-(1,3,4-thiadiazol-2-ylamino)butyl]benzamide (PubChem CID 29370798) has the molecular formula C13H12F2N4O2S and a molecular weight of 326.33 g/mol. Its IUPAC name is 2,4-difluoro-N-[4-oxo-4-(1,3,4-thiadiazol-2-ylamino)butyl]benzamide.

Molecular Properties

Compound Name2,4-difluoro-N-[4-oxo-4-(1,3,4-thiadiazol-2-ylamino)butyl]benzamide
PubChem CID29370798
Molecular FormulaC13H12F2N4O2S
Molecular Weight326.33 g/mol
Exact Mass326.06
IUPAC Name2,4-difluoro-N-[4-oxo-4-(1,3,4-thiadiazol-2-ylamino)butyl]benzamide
SMILESO=C(CCCNC(=O)c1ccc(F)cc1F)Nc1nncs1
InChIInChI=1S/C13H12F2N4O2S/c14-8-3-4-9(10(15)6-8)12(21)16-5-1-2-11(20)18-13-19-17-7-22-13/h3-4,6-7H,1-2,5H2,(H,16,21)(H,18,19,20)
InChIKeyZSTSQMFJRCGGCD-UHFFFAOYSA-N
XLogP1.97
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,4-difluoro-N-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]benzamide
CID 55494134
2,4-difluoro-N-[4-oxo-4-(pyridin-2-ylamino)butyl]benzamide
CID 51312310
2,4-difluoro-N-[4-oxo-4-[[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]butyl]benzamide
CID 55535820
2,4-difluoro-N-[4-(4-fluoro-2-methylanilino)-4-oxobutyl]benzamide
CID 30492931
N-[4-(3,5-dimethylanilino)-4-oxobutyl]-2,4-difluorobenzamide
CID 78802707
3-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]propanoic acid
CID 119176967
2,4-difluoro-N-[4-oxo-4-[4-(1,3-thiazol-2-yl)anilino]butyl]benzamide
CID 24648849
N-[4-(3-bromoanilino)-4-oxobutyl]-2,4-difluorobenzamide
CID 30448942
2,4-difluoro-N-[4-(4-methylsulfanylanilino)-4-oxobutyl]benzamide
CID 27365072
2,4-difluoro-N-[4-oxo-4-[4-(phenylcarbamoylamino)anilino]butyl]benzamide
CID 30779997
N-[4-(3-chloroanilino)-4-oxobutyl]-2,4-difluorobenzamide
CID 30449515
2,4-difluoro-N-[4-oxo-4-[4-(triazol-2-yl)anilino]butyl]benzamide
CID 86998515

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[4-oxo-4-(1,3,4-thiadiazol-2-ylamino)butyl]benzamide?
The IUPAC name of 2,4-difluoro-N-[4-oxo-4-(1,3,4-thiadiazol-2-ylamino)butyl]benzamide (CID 29370798) is 2,4-difluoro-N-[4-oxo-4-(1,3,4-thiadiazol-2-ylamino)butyl]benzamide.
What is the SMILES notation for 2,4-difluoro-N-[4-oxo-4-(1,3,4-thiadiazol-2-ylamino)butyl]benzamide?
The canonical SMILES for 2,4-difluoro-N-[4-oxo-4-(1,3,4-thiadiazol-2-ylamino)butyl]benzamide is O=C(CCCNC(=O)c1ccc(F)cc1F)Nc1nncs1.
What is the InChIKey of 2,4-difluoro-N-[4-oxo-4-(1,3,4-thiadiazol-2-ylamino)butyl]benzamide?
The InChIKey is ZSTSQMFJRCGGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N4O2S/c14-8-3-4-9(10(15)6-8)12(21)16-5-1-2-11(20)18-13-19-17-7-22-13/h3-4,6-7H,1-2,5H2,(H,16,21)(H,18,19,20).
What are the key properties of 2,4-difluoro-N-[4-oxo-4-(1,3,4-thiadiazol-2-ylamino)butyl]benzamide?
2,4-difluoro-N-[4-oxo-4-(1,3,4-thiadiazol-2-ylamino)butyl]benzamide has a molecular weight of 326.33 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[4-oxo-4-(1,3,4-thiadiazol-2-ylamino)butyl]benzamide is sourced from PubChem (CID 29370798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).