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

C19H17FN4O3S — CID 5143821

IUPAC2-fluoro-N-[[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
SMILESCc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)o2)cc1
InChIInChI=1S/C19H17FN4O3S/c1-12-6-8-13(9-7-12)22-16(25)11-28-19-24-23-17(27-19)10-21-18(26)14-4-2-3-5-15(14)20/h2-9H,10-11H2,1H3,(H,21,26)(H,22,25)
InChIKeyHVFDUUXHZHVVAC-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.18
Rot. Bonds7

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

2-fluoro-N-[[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide (PubChem CID 5143821) has the molecular formula C19H17FN4O3S and a molecular weight of 400.44 g/mol. Its IUPAC name is 2-fluoro-N-[[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
PubChem CID5143821
Molecular FormulaC19H17FN4O3S
Molecular Weight400.44 g/mol
Exact Mass400.10
IUPAC Name2-fluoro-N-[[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
SMILESCc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)o2)cc1
InChIInChI=1S/C19H17FN4O3S/c1-12-6-8-13(9-7-12)22-16(25)11-28-19-24-23-17(27-19)10-21-18(26)14-4-2-3-5-15(14)20/h2-9H,10-11H2,1H3,(H,21,26)(H,22,25)
InChIKeyHVFDUUXHZHVVAC-UHFFFAOYSA-N
XLogP3.18
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-fluoro-N-[[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide with MolForge

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Related Compounds

2-{5-[(2,4-Dimethyl-phenylamino)-methyl]-[1,3,4]oxadiazol-2-ylsulfanyl}-1-p-tolyl-ethanone
CID 647237
2-{5-[(2,4-Dimethyl-phenylamino)-methyl]-[1,3,4]oxadiazol-2-ylsulfanyl}-1-phenyl-ethanone
CID 648971
N-Benzyl-N-tert-butyl-2-{5-[(2,4-dimethyl-phenylamino)-methyl]-[1,3,4]oxadiazol-2-ylsulfanyl}-acetamide
CID 649516
Ethyl 4-({[(5-{[(2-fluorobenzoyl)amino]methyl}-1,3,4-oxadiazol-2-yl)thio]acetyl}amino)benzoate
CID 3235962
2-chloro-6-fluoro-N-{[5-({2-[(4-methylphenyl)amino]-2-oxoethyl}thio)-1,3,4-oxadiazol-2-yl]methyl}benzamide
CID 3240808
N-((5-((2-(4-benzylpiperidin-1-yl)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)methyl)-2-fluorobenzamide
CID 4301104
N-[(5-{[(Cyclohexylcarbamoyl)methyl]sulfanyl}-1,3,4-oxadiazol-2-YL)methyl]-2-fluorobenzamide
CID 4425019
N-((5-((2-oxo-2-(phenethylamino)ethyl)thio)-1,3,4-oxadiazol-2-yl)methyl)benzamide
CID 7205220
4-fluoro-N-[[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7205260
2,6-difluoro-N-[[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 16819498
(4-Fluorophenyl){[5-(phenylmethylthio)(1,3,4-oxadiazol-2-yl)]methyl}amine
CID 865505
2-[[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]-methylamino]-N-(4-fluorophenyl)acetamide
CID 2549659

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The IUPAC name of 2-fluoro-N-[[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide (CID 5143821) is 2-fluoro-N-[[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The canonical SMILES for 2-fluoro-N-[[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide is Cc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)o2)cc1.
What is the InChIKey of 2-fluoro-N-[[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The InChIKey is HVFDUUXHZHVVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O3S/c1-12-6-8-13(9-7-12)22-16(25)11-28-19-24-23-17(27-19)10-21-18(26)14-4-2-3-5-15(14)20/h2-9H,10-11H2,1H3,(H,21,26)(H,22,25).
What are the key properties of 2-fluoro-N-[[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
2-fluoro-N-[[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide has a molecular weight of 400.44 g/mol, XLogP of 3.18, 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-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide is sourced from PubChem (CID 5143821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).