2-fluoro-N-[3-methyl-1-oxo-1-[4-(thiadiazol-4-yl)anilino]butan-2-yl]benzamide

C20H19FN4O2S — CID 55985328

IUPAC2-fluoro-N-[3-methyl-1-oxo-1-[4-(thiadiazol-4-yl)anilino]butan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1F)C(=O)Nc1ccc(-c2csnn2)cc1
InChIInChI=1S/C20H19FN4O2S/c1-12(2)18(23-19(26)15-5-3-4-6-16(15)21)20(27)22-14-9-7-13(8-10-14)17-11-28-25-24-17/h3-12,18H,1-2H3,(H,22,27)(H,23,26)
InChIKeyXATSMQBRTYLXML-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.74
Rot. Bonds6

About 2-fluoro-N-[3-methyl-1-oxo-1-[4-(thiadiazol-4-yl)anilino]butan-2-yl]benzamide

2-fluoro-N-[3-methyl-1-oxo-1-[4-(thiadiazol-4-yl)anilino]butan-2-yl]benzamide (PubChem CID 55985328) has the molecular formula C20H19FN4O2S and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-fluoro-N-[3-methyl-1-oxo-1-[4-(thiadiazol-4-yl)anilino]butan-2-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[3-methyl-1-oxo-1-[4-(thiadiazol-4-yl)anilino]butan-2-yl]benzamide
PubChem CID55985328
Molecular FormulaC20H19FN4O2S
Molecular Weight398.46 g/mol
Exact Mass398.12
IUPAC Name2-fluoro-N-[3-methyl-1-oxo-1-[4-(thiadiazol-4-yl)anilino]butan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1F)C(=O)Nc1ccc(-c2csnn2)cc1
InChIInChI=1S/C20H19FN4O2S/c1-12(2)18(23-19(26)15-5-3-4-6-16(15)21)20(27)22-14-9-7-13(8-10-14)17-11-28-25-24-17/h3-12,18H,1-2H3,(H,22,27)(H,23,26)
InChIKeyXATSMQBRTYLXML-UHFFFAOYSA-N
XLogP3.74
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-methyl-1-oxo-1-[4-(thiadiazol-4-yl)anilino]butan-2-yl]benzamide?
The IUPAC name of 2-fluoro-N-[3-methyl-1-oxo-1-[4-(thiadiazol-4-yl)anilino]butan-2-yl]benzamide (CID 55985328) is 2-fluoro-N-[3-methyl-1-oxo-1-[4-(thiadiazol-4-yl)anilino]butan-2-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-[3-methyl-1-oxo-1-[4-(thiadiazol-4-yl)anilino]butan-2-yl]benzamide?
The canonical SMILES for 2-fluoro-N-[3-methyl-1-oxo-1-[4-(thiadiazol-4-yl)anilino]butan-2-yl]benzamide is CC(C)C(NC(=O)c1ccccc1F)C(=O)Nc1ccc(-c2csnn2)cc1.
What is the InChIKey of 2-fluoro-N-[3-methyl-1-oxo-1-[4-(thiadiazol-4-yl)anilino]butan-2-yl]benzamide?
The InChIKey is XATSMQBRTYLXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2S/c1-12(2)18(23-19(26)15-5-3-4-6-16(15)21)20(27)22-14-9-7-13(8-10-14)17-11-28-25-24-17/h3-12,18H,1-2H3,(H,22,27)(H,23,26).
What are the key properties of 2-fluoro-N-[3-methyl-1-oxo-1-[4-(thiadiazol-4-yl)anilino]butan-2-yl]benzamide?
2-fluoro-N-[3-methyl-1-oxo-1-[4-(thiadiazol-4-yl)anilino]butan-2-yl]benzamide has a molecular weight of 398.46 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[3-methyl-1-oxo-1-[4-(thiadiazol-4-yl)anilino]butan-2-yl]benzamide is sourced from PubChem (CID 55985328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).