[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl (3R)-3-acetamido-3-thiophen-2-ylpropanoate

C18H16FN3O4S — CID 42496838

IUPAC[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl (3R)-3-acetamido-3-thiophen-2-ylpropanoate
SMILESCC(=O)N[C@H](CC(=O)OCc1nc(-c2ccc(F)cc2)no1)c1cccs1
InChIInChI=1S/C18H16FN3O4S/c1-11(23)20-14(15-3-2-8-27-15)9-17(24)25-10-16-21-18(22-26-16)12-4-6-13(19)7-5-12/h2-8,14H,9-10H2,1H3,(H,20,23)/t14-/m1/s1
InChIKeyLIXACXYQLUKEGV-CQSZACIVSA-N
MW389.41 g/mol
LogP3.25
Rot. Bonds7

About [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl (3R)-3-acetamido-3-thiophen-2-ylpropanoate

[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl (3R)-3-acetamido-3-thiophen-2-ylpropanoate (PubChem CID 42496838) has the molecular formula C18H16FN3O4S and a molecular weight of 389.41 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl (3R)-3-acetamido-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl (3R)-3-acetamido-3-thiophen-2-ylpropanoate
PubChem CID42496838
Molecular FormulaC18H16FN3O4S
Molecular Weight389.41 g/mol
Exact Mass389.08
IUPAC Name[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl (3R)-3-acetamido-3-thiophen-2-ylpropanoate
SMILESCC(=O)N[C@H](CC(=O)OCc1nc(-c2ccc(F)cc2)no1)c1cccs1
InChIInChI=1S/C18H16FN3O4S/c1-11(23)20-14(15-3-2-8-27-15)9-17(24)25-10-16-21-18(22-26-16)12-4-6-13(19)7-5-12/h2-8,14H,9-10H2,1H3,(H,20,23)/t14-/m1/s1
InChIKeyLIXACXYQLUKEGV-CQSZACIVSA-N
XLogP3.25
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[methyl(thiophen-2-ylsulfonyl)amino]butanoate
CID 42412405
[(1S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-thiophen-2-ylethyl]urea
CID 95763183
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 34775688
N-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]thiophene-2-carboxamide
CID 83289766
propan-2-yl 3-acetamido-3-thiophen-2-ylpropanoate
CID 112723428
methyl 3-[[2-(4-fluorophenyl)acetyl]amino]-3-thiophen-2-ylpropanoate
CID 47019230
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoate
CID 31659811
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-fluorophenoxy)acetate
CID 8601377
1-(4-fluorophenyl)-N-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-thiophen-2-ylmethanamine
CID 46601298
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(thiophene-2-carbonylamino)propanoate
CID 55484421
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8948397
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate
CID 8920510

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl (3R)-3-acetamido-3-thiophen-2-ylpropanoate?
The IUPAC name of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl (3R)-3-acetamido-3-thiophen-2-ylpropanoate (CID 42496838) is [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl (3R)-3-acetamido-3-thiophen-2-ylpropanoate.
What is the SMILES notation for [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl (3R)-3-acetamido-3-thiophen-2-ylpropanoate?
The canonical SMILES for [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl (3R)-3-acetamido-3-thiophen-2-ylpropanoate is CC(=O)N[C@H](CC(=O)OCc1nc(-c2ccc(F)cc2)no1)c1cccs1.
What is the InChIKey of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl (3R)-3-acetamido-3-thiophen-2-ylpropanoate?
The InChIKey is LIXACXYQLUKEGV-CQSZACIVSA-N. The full InChI is InChI=1S/C18H16FN3O4S/c1-11(23)20-14(15-3-2-8-27-15)9-17(24)25-10-16-21-18(22-26-16)12-4-6-13(19)7-5-12/h2-8,14H,9-10H2,1H3,(H,20,23)/t14-/m1/s1.
What are the key properties of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl (3R)-3-acetamido-3-thiophen-2-ylpropanoate?
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl (3R)-3-acetamido-3-thiophen-2-ylpropanoate has a molecular weight of 389.41 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl (3R)-3-acetamido-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 42496838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).