2-fluoro-N-[[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide

C19H17FN4O4S — CID 3661507

IUPAC2-fluoro-N-[[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
SMILESCOc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)o2)c1
InChIInChI=1S/C19H17FN4O4S/c1-27-13-6-4-5-12(9-13)22-16(25)11-29-19-24-23-17(28-19)10-21-18(26)14-7-2-3-8-15(14)20/h2-9H,10-11H2,1H3,(H,21,26)(H,22,25)
InChIKeyTTZHPXOENZHISY-UHFFFAOYSA-N
MW416.43 g/mol
LogP2.88
Rot. Bonds8

About 2-fluoro-N-[[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide

2-fluoro-N-[[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide (PubChem CID 3661507) has the molecular formula C19H17FN4O4S and a molecular weight of 416.43 g/mol. Its IUPAC name is 2-fluoro-N-[[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
PubChem CID3661507
Molecular FormulaC19H17FN4O4S
Molecular Weight416.43 g/mol
Exact Mass416.10
IUPAC Name2-fluoro-N-[[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
SMILESCOc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)o2)c1
InChIInChI=1S/C19H17FN4O4S/c1-27-13-6-4-5-12(9-13)22-16(25)11-29-19-24-23-17(28-19)10-21-18(26)14-7-2-3-8-15(14)20/h2-9H,10-11H2,1H3,(H,21,26)(H,22,25)
InChIKeyTTZHPXOENZHISY-UHFFFAOYSA-N
XLogP2.88
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The IUPAC name of 2-fluoro-N-[[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide (CID 3661507) is 2-fluoro-N-[[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The canonical SMILES for 2-fluoro-N-[[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide is COc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)o2)c1.
What is the InChIKey of 2-fluoro-N-[[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The InChIKey is TTZHPXOENZHISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O4S/c1-27-13-6-4-5-12(9-13)22-16(25)11-29-19-24-23-17(28-19)10-21-18(26)14-7-2-3-8-15(14)20/h2-9H,10-11H2,1H3,(H,21,26)(H,22,25).
What are the key properties of 2-fluoro-N-[[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
2-fluoro-N-[[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide has a molecular weight of 416.43 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide is sourced from PubChem (CID 3661507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).