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

C19H16FN3O4S — CID 7300790

IUPACmethyl 4-[[[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)CSc2nnc(-c3ccc(F)cc3)o2)cc1
InChIInChI=1S/C19H16FN3O4S/c1-26-18(25)14-4-2-12(3-5-14)10-21-16(24)11-28-19-23-22-17(27-19)13-6-8-15(20)9-7-13/h2-9H,10-11H2,1H3,(H,21,24)
InChIKeyGNBFLDBUWGJERU-UHFFFAOYSA-N
MW401.42 g/mol
LogP3.07
Rot. Bonds7

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

methyl 4-[[[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]methyl]benzoate (PubChem CID 7300790) has the molecular formula C19H16FN3O4S and a molecular weight of 401.42 g/mol. Its IUPAC name is methyl 4-[[[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]methyl]benzoate
PubChem CID7300790
Molecular FormulaC19H16FN3O4S
Molecular Weight401.42 g/mol
Exact Mass401.08
IUPAC Namemethyl 4-[[[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)CSc2nnc(-c3ccc(F)cc3)o2)cc1
InChIInChI=1S/C19H16FN3O4S/c1-26-18(25)14-4-2-12(3-5-14)10-21-16(24)11-28-19-23-22-17(27-19)13-6-8-15(20)9-7-13/h2-9H,10-11H2,1H3,(H,21,24)
InChIKeyGNBFLDBUWGJERU-UHFFFAOYSA-N
XLogP3.07
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 7907035
methyl 4-[[[2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]methyl]benzoate
CID 7418287
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1172916
propyl 4-[[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 7277493
N-[(4-methoxyphenyl)methyl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 16536681
methyl 4-[[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]methyl]benzoate
CID 9046148
1-(3,4-dimethoxyphenyl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7277473
methyl 2-[[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate
CID 18201757
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 43952642
methyl 4-[[2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 1164607
N-[(3-chlorophenyl)methyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7240897
(2S)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 7300658

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]methyl]benzoate (CID 7300790) is methyl 4-[[[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)CSc2nnc(-c3ccc(F)cc3)o2)cc1.
What is the InChIKey of methyl 4-[[[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]methyl]benzoate?
The InChIKey is GNBFLDBUWGJERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O4S/c1-26-18(25)14-4-2-12(3-5-14)10-21-16(24)11-28-19-23-22-17(27-19)13-6-8-15(20)9-7-13/h2-9H,10-11H2,1H3,(H,21,24).
What are the key properties of methyl 4-[[[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]methyl]benzoate?
methyl 4-[[[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]methyl]benzoate has a molecular weight of 401.42 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]methyl]benzoate is sourced from PubChem (CID 7300790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).