2-fluoro-N-[[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide

C21H21FN4O3S — CID 4520367

IUPAC2-fluoro-N-[[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
SMILESCc1cc(C)c(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)o2)c(C)c1
InChIInChI=1S/C21H21FN4O3S/c1-12-8-13(2)19(14(3)9-12)24-17(27)11-30-21-26-25-18(29-21)10-23-20(28)15-6-4-5-7-16(15)22/h4-9H,10-11H2,1-3H3,(H,23,28)(H,24,27)
InChIKeyUPAZAKCQRAZLMA-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.79
Rot. Bonds7

About 2-fluoro-N-[[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide

2-fluoro-N-[[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide (PubChem CID 4520367) has the molecular formula C21H21FN4O3S and a molecular weight of 428.49 g/mol. Its IUPAC name is 2-fluoro-N-[[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
PubChem CID4520367
Molecular FormulaC21H21FN4O3S
Molecular Weight428.49 g/mol
Exact Mass428.13
IUPAC Name2-fluoro-N-[[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
SMILESCc1cc(C)c(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)o2)c(C)c1
InChIInChI=1S/C21H21FN4O3S/c1-12-8-13(2)19(14(3)9-12)24-17(27)11-30-21-26-25-18(29-21)10-23-20(28)15-6-4-5-7-16(15)22/h4-9H,10-11H2,1-3H3,(H,23,28)(H,24,27)
InChIKeyUPAZAKCQRAZLMA-UHFFFAOYSA-N
XLogP3.79
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The IUPAC name of 2-fluoro-N-[[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide (CID 4520367) is 2-fluoro-N-[[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The canonical SMILES for 2-fluoro-N-[[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide is Cc1cc(C)c(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)o2)c(C)c1.
What is the InChIKey of 2-fluoro-N-[[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The InChIKey is UPAZAKCQRAZLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3S/c1-12-8-13(2)19(14(3)9-12)24-17(27)11-30-21-26-25-18(29-21)10-23-20(28)15-6-4-5-7-16(15)22/h4-9H,10-11H2,1-3H3,(H,23,28)(H,24,27).
What are the key properties of 2-fluoro-N-[[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
2-fluoro-N-[[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide has a molecular weight of 428.49 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide is sourced from PubChem (CID 4520367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).