N-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide

C18H13F3N4O3S — CID 4048405

IUPACN-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide
SMILESO=C(CSc1nnc(CNC(=O)c2ccccc2F)o1)Nc1ccc(F)cc1F
InChIInChI=1S/C18H13F3N4O3S/c19-10-5-6-14(13(21)7-10)23-15(26)9-29-18-25-24-16(28-18)8-22-17(27)11-3-1-2-4-12(11)20/h1-7H,8-9H2,(H,22,27)(H,23,26)
InChIKeyMGEGURIUELKQKW-UHFFFAOYSA-N
MW422.39 g/mol
LogP3.15
Rot. Bonds7

About N-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide

N-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide (PubChem CID 4048405) has the molecular formula C18H13F3N4O3S and a molecular weight of 422.39 g/mol. Its IUPAC name is N-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide
PubChem CID4048405
Molecular FormulaC18H13F3N4O3S
Molecular Weight422.39 g/mol
Exact Mass422.07
IUPAC NameN-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide
SMILESO=C(CSc1nnc(CNC(=O)c2ccccc2F)o1)Nc1ccc(F)cc1F
InChIInChI=1S/C18H13F3N4O3S/c19-10-5-6-14(13(21)7-10)23-15(26)9-29-18-25-24-16(28-18)8-22-17(27)11-3-1-2-4-12(11)20/h1-7H,8-9H2,(H,22,27)(H,23,26)
InChIKeyMGEGURIUELKQKW-UHFFFAOYSA-N
XLogP3.15
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide 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-({5-[(2-oxo-2-{[3-(trifluoromethyl)phenyl]amino}ethyl)thio]-1,3,4-oxadiazol-2-yl}methyl)thiophene-2-carboxamide
CID 3239418
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-(Azepan-1-YL)-2-oxoethyl]sulfanyl}-1,3,4-oxadiazol-2-YL)methyl]-2-fluorobenzamide
CID 4549133
2-Fluoro-N-{[5-({[(4-methylphenyl)carbamoyl]methyl}sulfanyl)-1,3,4-oxadiazol-2-YL]methyl}benzamide
CID 5143821
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

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide?
The IUPAC name of N-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide (CID 4048405) is N-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide.
What is the SMILES notation for N-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide?
The canonical SMILES for N-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide is O=C(CSc1nnc(CNC(=O)c2ccccc2F)o1)Nc1ccc(F)cc1F.
What is the InChIKey of N-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide?
The InChIKey is MGEGURIUELKQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O3S/c19-10-5-6-14(13(21)7-10)23-15(26)9-29-18-25-24-16(28-18)8-22-17(27)11-3-1-2-4-12(11)20/h1-7H,8-9H2,(H,22,27)(H,23,26).
What are the key properties of N-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide?
N-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide has a molecular weight of 422.39 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide is sourced from PubChem (CID 4048405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).