2-methyl-3-[4-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoylamino]phenyl]propanoic acid

C19H19N3O4S — CID 120540956

IUPAC2-methyl-3-[4-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoylamino]phenyl]propanoic acid
SMILESCC(Cc1ccc(NC(=O)CCc2nc(-c3ccsc3)no2)cc1)C(=O)O
InChIInChI=1S/C19H19N3O4S/c1-12(19(24)25)10-13-2-4-15(5-3-13)20-16(23)6-7-17-21-18(22-26-17)14-8-9-27-11-14/h2-5,8-9,11-12H,6-7,10H2,1H3,(H,20,23)(H,24,25)
InChIKeyRQGXXGSONYSSQK-UHFFFAOYSA-N
MW385.45 g/mol
LogP3.63
Rot. Bonds8

About 2-methyl-3-[4-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoylamino]phenyl]propanoic acid

2-methyl-3-[4-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoylamino]phenyl]propanoic acid (PubChem CID 120540956) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is 2-methyl-3-[4-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[4-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoylamino]phenyl]propanoic acid
PubChem CID120540956
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name2-methyl-3-[4-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoylamino]phenyl]propanoic acid
SMILESCC(Cc1ccc(NC(=O)CCc2nc(-c3ccsc3)no2)cc1)C(=O)O
InChIInChI=1S/C19H19N3O4S/c1-12(19(24)25)10-13-2-4-15(5-3-13)20-16(23)6-7-17-21-18(22-26-17)14-8-9-27-11-14/h2-5,8-9,11-12H,6-7,10H2,1H3,(H,20,23)(H,24,25)
InChIKeyRQGXXGSONYSSQK-UHFFFAOYSA-N
XLogP3.63
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-iodophenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 17486628
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CID 26689827
N-(4-methoxyphenyl)-4-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoylamino]benzamide
CID 26688697
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CID 17485381
N-(2-methylbutan-2-yl)-4-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoylamino]benzamide
CID 55892217
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CID 26585016
N-[1-(4-ethylphenyl)-2-methylpropyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 43013763
N-pyridin-3-yl-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 27165067
N-(2,3-dihydro-1H-inden-5-yl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 9087195
3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-propan-2-ylphenyl)propanamide
CID 100762308
N-(2-methyl-1,3-benzothiazol-6-yl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoylamino]phenyl]propanoic acid?
The IUPAC name of 2-methyl-3-[4-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoylamino]phenyl]propanoic acid (CID 120540956) is 2-methyl-3-[4-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoylamino]phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[4-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoylamino]phenyl]propanoic acid?
The canonical SMILES for 2-methyl-3-[4-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoylamino]phenyl]propanoic acid is CC(Cc1ccc(NC(=O)CCc2nc(-c3ccsc3)no2)cc1)C(=O)O.
What is the InChIKey of 2-methyl-3-[4-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoylamino]phenyl]propanoic acid?
The InChIKey is RQGXXGSONYSSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-12(19(24)25)10-13-2-4-15(5-3-13)20-16(23)6-7-17-21-18(22-26-17)14-8-9-27-11-14/h2-5,8-9,11-12H,6-7,10H2,1H3,(H,20,23)(H,24,25).
What are the key properties of 2-methyl-3-[4-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoylamino]phenyl]propanoic acid?
2-methyl-3-[4-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoylamino]phenyl]propanoic acid has a molecular weight of 385.45 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoylamino]phenyl]propanoic acid is sourced from PubChem (CID 120540956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).