[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[methyl(thiophen-2-ylsulfonyl)amino]butanoate

C18H18FN3O5S2 — CID 42412405

IUPAC[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[methyl(thiophen-2-ylsulfonyl)amino]butanoate
SMILESCN(CCCC(=O)OCc1nc(-c2ccc(F)cc2)no1)S(=O)(=O)c1cccs1
InChIInChI=1S/C18H18FN3O5S2/c1-22(29(24,25)17-5-3-11-28-17)10-2-4-16(23)26-12-15-20-18(21-27-15)13-6-8-14(19)9-7-13/h3,5-9,11H,2,4,10,12H2,1H3
InChIKeyCDQHAWOPLGCOIK-UHFFFAOYSA-N
MW439.49 g/mol
LogP3.08
Rot. Bonds9

About [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[methyl(thiophen-2-ylsulfonyl)amino]butanoate

[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[methyl(thiophen-2-ylsulfonyl)amino]butanoate (PubChem CID 42412405) has the molecular formula C18H18FN3O5S2 and a molecular weight of 439.49 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[methyl(thiophen-2-ylsulfonyl)amino]butanoate.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[methyl(thiophen-2-ylsulfonyl)amino]butanoate
PubChem CID42412405
Molecular FormulaC18H18FN3O5S2
Molecular Weight439.49 g/mol
Exact Mass439.07
IUPAC Name[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[methyl(thiophen-2-ylsulfonyl)amino]butanoate
SMILESCN(CCCC(=O)OCc1nc(-c2ccc(F)cc2)no1)S(=O)(=O)c1cccs1
InChIInChI=1S/C18H18FN3O5S2/c1-22(29(24,25)17-5-3-11-28-17)10-2-4-16(23)26-12-15-20-18(21-27-15)13-6-8-14(19)9-7-13/h3,5-9,11H,2,4,10,12H2,1H3
InChIKeyCDQHAWOPLGCOIK-UHFFFAOYSA-N
XLogP3.08
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[methyl(thiophen-2-ylsulfonyl)amino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl (3R)-3-acetamido-3-thiophen-2-ylpropanoate
CID 42496838
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
CID 55533263
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8948397
[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-[3-(4-fluorophenoxy)propyl]-N-methylthiophene-2-sulfonamide
CID 39967068
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylsulfonylbenzoate
CID 18171214
N-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiophene-2-sulfonamide
CID 53277887
[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-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
CID 135858352
N-methyl-N-[2-[5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]thiophene-2-sulfonamide
CID 53056055
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-(thiophen-2-ylsulfonylamino)propanoate
CID 31276009
methyl 4-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]butanoate
CID 39704791

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[methyl(thiophen-2-ylsulfonyl)amino]butanoate?
The IUPAC name of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[methyl(thiophen-2-ylsulfonyl)amino]butanoate (CID 42412405) is [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[methyl(thiophen-2-ylsulfonyl)amino]butanoate.
What is the SMILES notation for [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[methyl(thiophen-2-ylsulfonyl)amino]butanoate?
The canonical SMILES for [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[methyl(thiophen-2-ylsulfonyl)amino]butanoate is CN(CCCC(=O)OCc1nc(-c2ccc(F)cc2)no1)S(=O)(=O)c1cccs1.
What is the InChIKey of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[methyl(thiophen-2-ylsulfonyl)amino]butanoate?
The InChIKey is CDQHAWOPLGCOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O5S2/c1-22(29(24,25)17-5-3-11-28-17)10-2-4-16(23)26-12-15-20-18(21-27-15)13-6-8-14(19)9-7-13/h3,5-9,11H,2,4,10,12H2,1H3.
What are the key properties of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[methyl(thiophen-2-ylsulfonyl)amino]butanoate?
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[methyl(thiophen-2-ylsulfonyl)amino]butanoate has a molecular weight of 439.49 g/mol, XLogP of 3.08, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[methyl(thiophen-2-ylsulfonyl)amino]butanoate is sourced from PubChem (CID 42412405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).