methyl 4-[[2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate

C19H17FN4O4S — CID 1164607

IUPACmethyl 4-[[2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)o2)cc1
InChIInChI=1S/C19H17FN4O4S/c1-27-18(26)12-2-6-15(7-3-12)22-16(25)11-29-19-24-23-17(28-19)10-21-14-8-4-13(20)5-9-14/h2-9,21H,10-11H2,1H3,(H,22,25)
InChIKeyHFEGFRBAWPXWOD-UHFFFAOYSA-N
MW416.43 g/mol
LogP3.34
Rot. Bonds8

About methyl 4-[[2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate

methyl 4-[[2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 1164607) has the molecular formula C19H17FN4O4S and a molecular weight of 416.43 g/mol. Its IUPAC name is methyl 4-[[2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID1164607
Molecular FormulaC19H17FN4O4S
Molecular Weight416.43 g/mol
Exact Mass416.10
IUPAC Namemethyl 4-[[2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)o2)cc1
InChIInChI=1S/C19H17FN4O4S/c1-27-18(26)12-2-6-15(7-3-12)22-16(25)11-29-19-24-23-17(28-19)10-21-14-8-4-13(20)5-9-14/h2-9,21H,10-11H2,1H3,(H,22,25)
InChIKeyHFEGFRBAWPXWOD-UHFFFAOYSA-N
XLogP3.34
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 102630125
N-(4-chlorophenyl)-2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1130152
N-(2,4-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3167516
2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 1431905
methyl 4-[[2-[[5-[(4-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 2193111
N-(4-fluorophenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1157896
methyl 4-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 2552749
N-(4-fluorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3146739
propyl 4-[[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 7277493
N-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide
CID 4154094
methyl 4-[[2-[[5-[(4-fluoroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1170246
methyl 4-[[2-[[5-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 23854147

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (CID 1164607) is methyl 4-[[2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)o2)cc1.
What is the InChIKey of methyl 4-[[2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is HFEGFRBAWPXWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O4S/c1-27-18(26)12-2-6-15(7-3-12)22-16(25)11-29-19-24-23-17(28-19)10-21-14-8-4-13(20)5-9-14/h2-9,21H,10-11H2,1H3,(H,22,25).
What are the key properties of methyl 4-[[2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
methyl 4-[[2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 416.43 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 1164607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).